3D Mol Similar

Thymine

: Iupac Name：5-methyl-1H-pyrimidine-2,4-dione; CAS No.: 65-71-4; Molecular Weight：126.11334; Modify Date.: 2022-10-26 20:30; Introduction: (1) Thymine, along with adenine, guanine, and cytosine, is one of the four nucleic acid bases in DNA; thymine can be used to study chemical processes that affect DNA structure, such as a radiation-induced free radical product resulting in base cross-linking reaction and derivatization reaction. Thymine can be used to study the energy and hydrogen bonding kinetic parameters with other nucleic acid bases such as adenine; thymine is used for the development of (Hg) detectors with sensitive, nanoparticle-based structures and coordination chemistry.(2) 5-methyl pyrimidine is an important component of genetic material, is the key intermediates of synthestising anti-AIDS drugs AZT, DDT and related drugs key intermediates, but also the starting material of synthetising anti-tumor, antiviral drug β-thymidine. View more+

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1. Names and Identifiers

: 1.1 Name; Thymine; 1.2 Synonyms; 2,4(1H,3H)-Pyrimidinedione, 5-methyl- 2,4-Dihydroxy-5-methylpyrimidine 2-Hydroxy-5-methyl-1,4-dihydropyrimidin-4-one 2-Hydroxy-5-methyl-3,4-dihydropyrimidin-4-one 4-Hydroxy-5-methylpyrimidin-2(1H)-one 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione 5-Methyl-2,4(1H,3H)-pyrimidinedione 5-Methyl-2,4-dihydroxypyrimidine 5-Methylpyrimidin-2,4(1H,3H)-dion 5-Methylpyrimidine-2,4(1H,3H)-dione 5-Methylpyrimidine-2,4-diol 5-Methylpyrimidine-2,4-dione 5-Methyluracil Clospirazine D-THYMIDINE EINECS 200-616-1 MFCD00006026 NSC 14705 NSC 168663 THYMIN ThyMine 5GR THYMINE extrapure Thymine(8CI) Zidovudine Impurity 3; View all

1.3 CAS No.: 65-71-4

1.4 CID: 1135

1.5 EINECS(EC#): 200-616-1

1.6 Molecular Formula: C5H6N2O2 (isomer)

1.7 Inchi: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

1.8 InChIkey: RWQNBRDOKXIBIV-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CNC(=O)NC1=O

1.10 Isomers Smiles: CC1=CNC(=O)NC1=O

2. Properties

2.1 Density: 1.226

2.1 Melting point: 316-317℃

2.1 Refractive index: 1.489

2.1 Flash Point: 198 oC

2.1 Precise Quality: 126.04300

2.1 PSA: 65.72000

2.1 logP: -0.62840

2.1 Λmax: 265(H2O)nm

2.2 Appearance: fine off-white crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White crystalline powder, insoluble in water at room temperature, slightly soluble in alcohol, soluble in alkali, acid, formamide, DMF and pyridine. Melting point is 320-330 ° C.

2.5 Color/Form: Powder

2.6 pKa: 9.94(at 25℃)

2.7 Water Solubility: Appearance:fine off-white crystalline powder
Transport Information:20kgs
Hazard Symbols:UN NO.
MSDS:View

2.8 Stability: Stable. Incompatible with strong oxidizing agents.

2.9 StorageTemp: Store at RT.

3. Use and Manufacturing

3.1 Definition: ChEBI: A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.

3.2 Purification Methods: Crystallise thymine from EtOAc, 10% aqueous EtOH or water. It has m 318-320o after sublimation at 200o/12mm. Purify it by preparative (2mm thick) TLC plates of silica gel, eluting with ethyl acetate/isopropanol/water (75:16:9, v/v; RF 0.75). The desired spot is localated with a uv lamp, cut the band from the plate, place it in MeOH, shake and filter it through a millipore filter, then evaporate. [Infante et al. J Chem Soc, Faraday Trans 1 68 1586 1973, Beilstein 24 H 353, 24 I 330, 24 II 183, 24 III/IV 1292.] Thymine Preparation Products And Raw materials Raw materials

3.3 Usage: (1) Thymine, along with adenine, guanine, and cytosine, is one of the four nucleic acid bases in DNA; thymine can be used to study chemical processes that affect DNA structure, such as a radiation-induced free radical product resulting in base cross-linking reaction and derivatization reaction. Thymine can be used to study the energy and hydrogen bonding kinetic parameters with other nucleic acid bases such as adenine; thymine is used for the development of (Hg) detectors with sensitive, nanoparticle-based structures and coordination chemistry.(2) 5-methyl pyrimidine is an important component of genetic material, is the key intermediates of synthestising anti-AIDS drugs AZT, DDT and related drugs key intermediates, but also the starting material of synthetising anti-tumor, antiviral drug β-thymidine.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 RIDADR: 20kgs

4.1 WGK Germany: 2

4.1 RTECS: XP2100000

4.1 Safety: Hazard Codes:Xi
Risk Statements:36-36/37/38
36:Irritating to the eyes
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:2

4.2 Specification: White crystalline powder
Safety Statements:22-24/25-37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

4.3 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XP2100000

CHEMICAL NAME :: Thymine

CAS REGISTRY NUMBER :: 65-71-4

LAST UPDATED :: 199707

DATA ITEMS CITED :: 6

MOLECULAR FORMULA :: C5-H6-N2-O2

MOLECULAR WEIGHT :: 126.13

WISWESSER LINE NOTATION :: T6N CNJ BQ DQ E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 3500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :: Phage inhibition capacity

TEST SYSTEM :: Bacteria - Escherichia coli

DOSE/DURATION :: 1 gm/L

REFERENCE :: ZAPOAK Zeitschrift fuer Allgemeine Mikrobiologie. (Akademie-Verlag GmbH, Postfach 1233, Berlin DDR-1086 Ger. Dem. Rep.) V.1- 1960- Volume(issue)/page/year: 12,583,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7246 No. of Facilities: 437 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 4219 (estimated) No. of Female Employees: 2161 (estimated)

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

ESR : TI(III) COMPLEX IN C6H6/C6H5(CH3), 77K

13C NMR : in D2O

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

65-71-4Total: 83 Synthesis Route

50-89-5 365 Suppliers

65-71-4 281 Suppliers

Literatures:
Magrath, Joe; Fowler, Frank W. Tetrahedron Letters, 1988 , vol. 29, # 18 p. 2171 - 2174
Yield: ~81%

65-71-4 281 Suppliers

Literatures:
Journal of Physical Chemistry, , vol. 90, # 5 p. 974 - 978
Yield: null

50-89-5 365 Suppliers

18684-29-2

65-71-4 281 Suppliers

Literatures:
Angewandte Chemie - International Edition, , vol. 47, # 52 p. 10141 - 10143
Yield: null

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8. Precursor and Product

precursor:

3056-17-5

2943-56-8

4330-20-5

1463-10-1

636-26-0

696-04-8

1124-84-1

4433-40-3

65-71-4

7791-71-1

50-89-5

3660-32-0

3590-48-5

2986-20-1

5151-34-8

View all

product :

1780-31-0

7193-87-5

554-01-8

696-04-8

77719-76-7

94426-69-4

605-23-2

31167-27-8

65-71-4

69256-17-3

5151-34-8

116-09-6

78497-53-7

26879-47-0

4330-20-5

22933-23-9

78497-52-6

1463-10-1

55612-11-8

3416-05-5

3180-78-7

2905-86-4

81777-42-6

27284-91-9

5116-45-0

View all

9. Other Information

9.0 Usage: Thymine is one of the four nucleobases, along with adenine, guanine and cytosine found in deoxyribonucleic acids (DNA). Thymine may be used to study chemical processes that affect DNA structure, such a radiation induced radical production leading to base cross-linking reactions and derivitizations. Thymine may be used to study the parameters of hydrogen bonding kinetics and energies with other nucleobases such as adenine. Thymine is used to develop sensitive heavy metal (mercury) detectors based on coordination chemistry and nanoparticle structures.

10. Computational chemical data

Molecular Weight: 126.11334g/mol
Molecular Formula: C₅H₆N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 126.042927438
Monoisotopic Mass: 126.042927438
Complexity: 195
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 58.2
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADADBgAQDAALAAACIAgFWUACAAAAAAAAAAIEIAECAAAAAAQAEAAAIByIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is the Function of Thymine in DNA and RNA? Apr 04 2023
Thymine, an organic compound of the pyrimidine family, is a crucial component of deoxyribonucleic acid (DNA). It is one of the nitrogenous bases used to construct nucleic acids, alongside cytosine. T..
What is the difference between Uracil and Thymine? Jan 11 2023
Uracil (U) is a pyrimidine base that is unique to RNA, equivalent to Thymine (T) in DNA. It is one of the four bases that make up RNA. During transcription of DNA, Uracil replaces Thymine in DNA and p..
What is Thymine and its Applications? Nov 24 2020
Thymine is a pyrimidine base isolated from the thymus gland. It is soluble in hot water. Exposure to ultraviolet light can cause the formation of dimers between adjacent thymine bases on the same stra..
What is the application of Thymine Β10 antibody? Jul 26 2020
Background[1-3] Thymine Β10 antibody is a type of polyclonal antibody that specifically binds to Thymine Β10. It is mainly used for detecting Thymine Β10 in various immunological experi..

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