Tenofovir disoproxil fumarate

Iupac Name：[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-
yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;
(E)-but-2-enedioic acid

CAS No.: 202138-50-9

Molecular Weight：635.514921

Modify Date.: 2022-11-25 02:18

Introduction: Tenofovir disoproxil fumarate (tenofovir DF) is the first nucleotide analog reversetranscriptase inhibitor (NRTI) to be launched in the US as a new oral treatment for HIVinfection. This inhibitor can be prepared in six steps from (S)-glycidol by successivehydrogenation and intramolecular esterification to give the cyclic carbonate which reactswith adenine to afford the key hydroxypropyl adenine. The latter is transformed into thephosphonic acid [(R)-PMPA] condensed with the appropriate carbonate to give thephosphonic acid diester. Tenofovir DF is a water soluble diester that acts as a prodrugwhich is rapidly hydrolyzed to form the free tenofovir (analog of adenosinemonophosphate) that acts only after two intracollular phosphorylation steps as a potentcompetitive inhibitor for reverse transcriptase. Tenofovir as the triphosphate form is thenincorporated into DNA and causes DNA chain termination. In contrast to nucleosideanalogs, tenofovir does not require initial intracellular phosphorylation, a limiting factor inresting cells. Tenofovir DF diffuses rapidly into cells due to its liphophilicity, unliketenofovir, which requires an endocytosis transport process. The in vitro anti HIV activity ofthe oral prodrug is substantially greater than that of tenofovir alone (up to 100-fold), relatedto more rapid/extensive cellular uptake. Despite the fact that the prodrug is rapidlyconverted to free tenofovir in plasma after oral absorption, it is suggested that even smallamounts of prodrug can provide enhanced antMral activity. In clinical studies, tenofovir DFhas been shown to reduce the level of HIV in the blood for up to 48 weeks when added topatient's existing antiretroviral regimens. The drug also reduced viral load even in patientswhose HIV had developed resistance to currently available antiretroviral drugs. TenofovirDF is unique in demonstrating efficacy against 3TC (lamivudine)-resistant HIV strains.Moreover, the long intracellular half-life (from 12 to 50h) of the tefonovir diphosphateallowing for once daily dosing is probably an important factor in the efficacy of this drug/nvivo. The drug is eliminated by the kidney, is not metabolized by the liver and is notassociated with P450 interactions. The bioavailability of the prodrug was increasedsignificantly when taken with food from 27 to 40%. The oral bioavailabilty of tenofovir is< 10%. View more+

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1. Names and Identifiers

1.1 Name: Tenofovir disoproxil fumarate
1.2 Synonyms: 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-aMino-9H-purin-9-yl)-1-Methylethoxy]Methyl]-, 1,9-bis(1-Methylethyl) ester, 5-oxide, (2E)-2-butenedioate 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, bis(2,2-dimethylpropyl) ester, 5-oxide, (R)- 9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine Fumarate acide (2E)-but-2-ènedioïque - {[(1R)-2-(6-amino-9H-purin-9-yl)-1-méthyléthoxy]méthyl}phosphonate de bis({[(1-méthyléthoxy)carbonyl]oxy}méthyle) (1:1) Aids031697 Aids-031697 Bis(((isopropoxycarbonyl)oxy)methyl) (((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonate (2E)-2-Butenedioate bis({[(1-methylethoxy)carbonyl]oxy}methyl) {[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonate (2E)-but-2-enedioate bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate (2E)-but-2-enedioate (1:1) Bis(neopentyloc)pmpa Bis{[(isopropoxycarbonyl)oxy]methyl} ({[(2R)-1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)phosphonate (2E)-2-butenedioate (1:1) Bis{[(isopropoxycarbonyl)oxy]methyl} ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate (2E)-but-2-enedioate (1:1) Carbonic acid, [[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl][[[(1-methylethoxy)carbonyl]oxy]methoxy]phosphinyl]oxy]methyl 1-methylethyl ester, (2E)-2-butenedioate (1:1) GS-4331-05 Tenofovir (Disoproxil Fumarate) Tenofovir DF Tenofovir diisoproxil fuMarate Tenofovir dipivoxil FuMarate(TDF) TENOFOVIR DISOPROXIC Tenofovir Disoproxil Fumarate (200 mg) Viread Viread (TN)

1.3 CAS No.: 202138-50-9

1.4 CID: 6398764

1.5 EINECS(EC#): 687-766-5

1.6 Molecular Formula: C23H34N5O14P (isomer)

1.7 Inchi: InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1

1.8 InChkey: VCMJCVGFSROFHV-WZGZYPNHSA-N

1.9 Canonical Smiles: CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC(C)C.C(=CC(=O)O)C(=O)O

1.10 Isomers Smiles: C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\C(=O)O

2. Properties

2.1 Density: 1.45

2.1 Melting point: 219 C

2.1 Boiling point: 642.7 °C at 760 mmHg

2.1 Flash Point: 342.5 °C

2.1 Precise Quality: 635.18400

2.1 PSA: 269.85000

2.1 logP: 3.32860

2.1 Appearance: white to pink crystalline

2.2 Storage: Refrigerator

2.3 Chemical Properties: White Solid

2.4 Color/Form: white to beige

2.5 Water Solubility: In water, 13.4 mg/mL at 25 deg C

2.6 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection.

3.2 Usage: Acyclic phosphonate nucleotide analogue; reverse transcriptase inhibitor. Used as an anti-HIV agent. Antiviral.

4. Safety and Handling

4.1 Symbol: GHS05

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl tenofovir disoproxil fumarate, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

4.2 Hazard Declaration: H318

4.2 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.3 RIDADR: OTH

4.3 Caution Statement: P280-P305 + P351 + P338 + P310

4.3 Formulations/Preparations: Oral: Tablets, film-coated, 300 mg, Viread, Gilead

4.4 Specification

The Tenofovir disoproxil fumarate with the cas number 202138-50-9, is also called (1)(R)-5-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)-2,4,6,8-tetraoxa-5-phosphanonanedioic acid, bis(1-methylethyl) ester, 5-oxide, (E)-2-butenedioate (1:1); (2)9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine fumarate (1:1) ; (3)Bis(hydroxymethyl) (((R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonate, bis(isopropyl carbonate)(ester), fumarate (1:1); (4) PMPA prodrug ; (5) TDF ; (6) Tenofovir DF ; (7) Tenofovir disoproxil fumarate ; (8) UNII-OTT9J7900I ; (9) Viread.

Properties of Tenofovir disoproxil fumarate are: (1)ACD/LogP: 2.04 ; (2)# of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 2.01 ; (4)ACD/LogD (pH 7.4): 2.04 ; (5)ACD/BCF (pH 5.5): 19.53 ; (6)ACD/BCF (pH 7.4): 20.78 ; (7)ACD/KOC (pH 5.5): 286.95 ; (8)ACD/KOC (pH 7.4): 305.32 ; (9)#H bond acceptors: 15 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 17 ; (12)Polar Surface Area: 172.47 ?2 ; (13)Flash Point: 342.5 °C ; (14)Enthalpy of Vaporization: 94.85 kJ/mol ; (15)Boiling Point: 642.7 °C at 760 mmHg ; (16)Vapour Pressure: 2.06E-16 mmHg at 25°C

The Tenofovir disoproxil fumarate has a brand name VIREAD. It is obtained from a fumaric acid salt of bis-isopropoxycarbonyloxymethyl ester derivative of tenofovir. Tenofovir disoproxil fumarate is converted to tenofovir, which is an acyclic nucleoside phosphonate (nucleotide) analog of adenosine 5'-monophosphate. Tenofovir exhibits activity against HIV-1 reverse transcriptase. VIREAD are taken orally . The most common aderse reactions include: light to moderate gastrointestinal upset (diarrhea, nausea, vomiting, and flatulence), Metabolic system of low incidence (1%) disease phosphatase, serum phosphate light to moderate decrease. It can also show dangerous lactic acidosis.

You can still convert the following datas into molecular structure :
1. O=C(O)\C=C\C(=O)O.O=P(OCOC(=O)OC(C)C)(OCOC(=O)OC(C)C)CO[C@H](C)Cn1c2ncnc(c2nc1)N
2. InChI=1/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

202138-50-9Total: 6 Synthesis Route

14047-28-0 168 Suppliers

202138-50-9 278 Suppliers

Literatures:
Organic Process Research and Development, , vol. 14, # 5 p. 1194 - 1201
Yield: null

66224-66-6

202138-50-9 278 Suppliers

Literatures:
Organic Process Research and Development, , vol. 14, # 5 p. 1194 - 1201
Yield: null

147127-20-6 353 Suppliers

202138-50-9 278 Suppliers

Literatures:
Organic Process Research and Development, , vol. 14, # 5 p. 1194 - 1201
Yield: null

View all

7. Precursor and Product

precursor:

147127-20-6

180587-75-1

110-17-8

14047-28-0

1215085-38-3

66224-66-6

35180-01-9

8. Other Information

8.0 Target: Value

8.1 Overview: Tenofovir disoproxil fumarate, a prodrug of tenofovir[Trade name: “Viread”] developed by Gilead Sciences, is a kind of nucleotide-analogues antiretroviral drugs, taking effect through acting as the reverse transcriptase inhibitors[nRTIs], which block reverse transcriptase, an enzyme crucial to viral production in HIV-infected people^[1-4]. It should be noted that it is the first nucleotide reverse transcriptase inhibitor that has ever used for the treatment of HIV infection^[5]. Tenofovir disoproxil fumarate is converted to tenofovir in vivo, which is an acyclic nucleoside phosphonate[nucleotide] analog of adenosine 5'-monophosphate^[5,6]. It is generally used in combination with other kinds of medicine. HIV medicines can't cure HIV/AIDS, but taking a combination of HIV medicines[called an HIV regimen] every day can help people with HIV live longer, healthier lives^[7]. Based on the FDA document, tenofovir disoproxil fumarate can also be for the treatment of chronic hepatitis B virus[HBV] infection in adults and children 12 years of age and older^{[1,3, 4, 8]}.

8.2 Indication and application: Tenofovir disoproxil fumarate[trade name: Viread?], an antiviral drug, is indicated as the treatment for both HIV and Hepatitis B virus[HBV]. Viread? is indicated in combination with other antiretroviral agents for the treatment of HIV-1 infection in adults and pediatric patients 2 years of age and older. It is also indicated for the treatment of chronic hepatitis B in adults and pediatric patients 12 years of age and older^[2,9].

8.3 Mode of action: Tenofovir[the prodrug type of Viread] can effectively inhibit the activity of HIV reverse transcriptase by competing with the natural substrate deoxyadenosine 5'-triphosphate and, after incorporation into DNA, leading to DNA chain termination^{[1, 5, 7, 8]}. Specifically, the drugs are analogues of the naturally occurring deoxynucleotides needed to synthesize the viral DNA and they compete with the natural deoxynucleotides for incorporation into the growing viral DNA chain^{[8, 10, 11]}. However, unlike the natural deoxynucleotides substrates, NRTIs and NTRTIs[nucleoside/tide reverse transcriptase inhibitors] lack a 3'-hydroxyl group on the deoxyribose moiety. As a result, following incorporation of an NRTI or an NtRTI, the next incoming deoxynucleotide cannot form the next 5'-3' phosphodiester bond needed to extend the DNA chain. Thus, when an NRTI or NtRTI is incorporated, viral DNA synthesis is halted, a process known as chain termination. All NRTIs and NtRTIs are classified as competitive substrate inhibitors^[2].

8.4 Adverse reactions: Common adverse reactions include back pain, headache, lack or loss of strength, pain, redness of the skin, skin rash as well as itching skin^[3]. Severe adverse reactions of Tenofovir disoproxil fumarate may include severe acute exacerbation of Hepatitis, new onset or worsening renal impairment, lactic acidosis/severe hepatomegaly with steatosis, bone effects and immune re-constitution syndrome and liver impairment^[3]. Some less common side effects include chest pain, cough, fever of chills, weight loss, joint pain and swelling, itching and crawling tightness in the chest and trouble in breathing. In rare cases, abdominal or stomach discomfort, decreased appetite, diarrhea, fast, shallow breathing, general feeling of discomfort, muscle pain or cramping, unusual tiredness or weakness could occur^{[4, 9]}.

8.5 Warning and precaution: Viread should not be taken together with adefovir[Hepsera], or with used in combination with medicines that contain tenofovir[Atripla, Biktarvy, Cimduo, Complera, Descovy, Genvoya, Odefsey, Stribild, Symfi, or Truvada]. If patients have ever had chronic hepatitis B, Viread can restore the condition or even worse it. In this case, frequent blood tests is required to check your liver function. Do not stop using tenofovir disoproxil without first talking to your healthcare providers. This medicine may cause a serious condition called lactic acidosis^{[1, 3, 4, 9]}.
Get emergency medical help if you have even mild symptoms such as: muscle pain or weakness, numb or cold feeling in your arms and legs, trouble breathing, stomach pain, nausea with vomiting, fast or uneven heart rate, dizziness, or feeling very weak or tired. Viread can also cause severe or life-threatening effects on your liver. Call your doctor at once if you have: nausea, upper stomach pain, itching, loss of appetite, dark urine, clay-colored stools, jaundice[yellowing of the skin or eyes]^{[3, 4, 9]}.
Children with HIV who are younger than 2 years old as well as children with hepatitis B who are younger than 12 years old should be disabled from using Viread^{[3, 9]}.
Patients who have liver diseases, kidney disease or with low bone mineral density should ask doctors for advice before taking Viread. It may be not that safe for Women during pregnant or lactation stage to take Viread, so consult doctors before using it^[3].
Bone mineral density monitoring should be considered in patients who have a history of pathologic bone fracture or at risk for osteopenia^[9].
Some more tips:
Avoid sharing needles or other injection equipment as well as personal items that can have blood or body fluids on them, liketoothbrushes and razor blades. Avoid having any kind of sex without protection. Always practice safer sex by using a latex or polyurethane condom to lower the chance of sexual contact with semen, vaginal secretions, or blood. Avoid breastfeed since tenofovir is excreted in breast milk and it is not known whether it can harm the baby. Mothers with HIV-1 should not breastfeed because HIV-1 can be passed to the baby in the breast milk^[9].
Viread may cause either lactic acidosis or severe liver problem. Ask the doctor for help immediately when you have the following symptoms: feeling weak or tired, unusual muscle pain, trouble breathing, stomach pain associated with nausea or vomiting, feeling dizzy or lightheaded, fast or irregular heartbeat or cold or blue hands or feet, yellowing skin and whiting eye, dark-colored unit, loss of appetite, nausea and light-colored bowel movement^[3,9].

8.6 References

Editor, Text. "New Antiretroviral for HIV Infection. approved by the FDA tenofovir disoproxil fumarate Viread." American Family Physician[2002].
https://www.drugbank.ca/drugs/DB00300
https://aidsinfo.nih.gov/drugs/290/tenofovir-disoproxil-fumarate/0/patient/
https://www.drugs.com/pro/viread.html
Coleman, C., J. Ross, and P. Reddy. "Tenofovir disoproxil fumarate: The first nucleotide reverse transcriptase inhibitor for treatment of patients with HIV-1 infection." Formulary[2002].
Cooper, R. D, et al. "Systematic review and meta-analysis: renal safety of tenofovir disoproxil fumarate in HIV-infected patients. " Clinical Infectious Diseases 51.5(2010]:496-505.
Lysengwilliamson, K. A., N. A. Reynolds, and G. L. Plosker. "Tenofovir disoproxil fumarate: a review of its use in the management of HIV infection. " Drugs 65.8(2005]:413-432.
Heathcote, E. J., et al. "Three-year efficacy and safety of tenofovir disoproxil fumarate treatment for chronic hepatitis B. " Gastroenterology140.1(2011]:132-143.
https://www.rxlist.com/viread-drug.htm#indications_dosage
Miller MD, Margot NA, Hertogs K, Larder B, Miller V: Antiviral activity of tenofovir[PMPA] against nucleoside-resistant clinical HIV samples. Nucleosides Nucleotides Nucleic Acids. 2001 Apr-Jul;20(4-7]:1025-8.
Buti, M, and M. Homs. "Tenofovir disoproxil fumarate in the treatment of chronic hepatitis B." Expert Rev Gastroenterol Hepatol 6.4(2012]:413-421.

View all

8.7 Description: Tenofovir disoproxil fumarate (tenofovir DF) is the first nucleotide analog reverse transcriptase inhibitor (NRTI) to be launched in the US as a new oral treatment for HIV infection. This inhibitor can be prepared in six steps from (S)-glycidol by successive hydrogenation and intramolecular esterification to give the cyclic carbonate which reacts with adenine to afford the key hydroxypropyl adenine. The latter is transformed into the phosphonic acid [(R)-PMPA] condensed with the appropriate carbonate to give the phosphonic acid diester. Tenofovir DF is a water soluble diester that acts as a prodrug which is rapidly hydrolyzed to form the free tenofovir (analog of adenosine monophosphate) that acts only after two intracollular phosphorylation steps as a potent competitive inhibitor for reverse transcriptase. Tenofovir as the triphosphate form is then incorporated into DNA and causes DNA chain termination. In contrast to nucleoside analogs, tenofovir does not require initial intracellular phosphorylation, a limiting factor in resting cells. Tenofovir DF diffuses rapidly into cells due to its liphophilicity, unlike tenofovir, which requires an endocytosis transport process. The in vitro anti HIV activity of the oral prodrug is substantially greater than that of tenofovir alone (up to 100-fold), related to more rapid/extensive cellular uptake. Despite the fact that the prodrug is rapidly converted to free tenofovir in plasma after oral absorption, it is suggested that even small amounts of prodrug can provide enhanced antMral activity. In clinical studies, tenofovir DF has been shown to reduce the level of HIV in the blood for up to 48 weeks when added to patient's existing antiretroviral regimens. The drug also reduced viral load even in patients whose HIV had developed resistance to currently available antiretroviral drugs. Tenofovir DF is unique in demonstrating efficacy against 3TC (lamivudine)-resistant HIV strains. Moreover, the long intracellular half-life (from 12 to 50h) of the tefonovir diphosphate allowing for once daily dosing is probably an important factor in the efficacy of this drug/n vivo. The drug is eliminated by the kidney, is not metabolized by the liver and is not associated with P450 interactions. The bioavailability of the prodrug was increased significantly when taken with food from 27 to 40%. The oral bioavailabilty of tenofovir is < 10%.

8.8 Description: Tenofovir disoproxil is a prodrug of the acyclic nucleoside phosphonate, tenofovir (Item No. 13874). Tenofovir is converted by cellular enzymes to tenofovir diphosphate, an obligate chain terminator that inhibits the activity of HIV reverse transcriptase and hepatitis B virus polymerase. Due to its rapid intracellular uptake, the anti-HIV activity of tenofovir disoproxil is reportedly >100-fold greater than that of the negatively charged tenofovir in a T cell line and primary blood lymphocytes.

8.9 Chemical Properties: White Solid

8.10 Originator: Gilead Sciences (US)

8.11 Uses: tyrosinase inhibitor used for skin lightening and anti-melasma

8.12 Uses: An acyclic phosphonate nucleotide analog and selective HIV-1 RT inhibitor

8.13 Uses: Acyclic phosphonate nucleotide analogue; reverse transcriptase inhibitor. Used as an anti-HIV agent. Antiviral.

8.14 Definition: ChEBI: A fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection.

8.15 Brand name: Viread (Gilead Sciences).

8.16 General Description: Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

9. Computational chemical data

Molecular Weight: 635.514921g/mol
Molecular Formula: C₂₃H₃₄N₅O₁₄P
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 635.18398777
Monoisotopic Mass: 635.18398777
Complexity: 817
Rotatable Bond Count: 19
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 18
Topological Polar Surface Area: 260
Heavy Atom Count: 43
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcfB7vAIAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHggQCCAACBzhlwcH+L9MFxCoQSbzbICAgC0REKAJWCAoVFCSTABASEA1FAgIAALUEaAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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