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6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-(CAS No. 39809-25-1)

6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]- C10H15N5O3 (cas 39809-25-1) Molecular Structure

39809-25-1 Structure

Identification and Related Records

【Name】
6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-
【Iupac name】
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
【CAS Registry number】
39809-25-1
【Synonyms】
9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine
BRL 39123
Denavir
VSA 671
【Molecular Formula】
C10H15N5O3 (Products with the same molecular formula)
【Molecular Weight】
253.26
【Inchi】
InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
【Canonical SMILES】
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
【MOL File】
39809-25-1.mol

Chemical and Physical Properties

【Appearance】
White crystalline solid
【Density】
1.68 g/cm3
【Melting Point】
275-277°C
【Boiling Point】
653.4 °C at 760 mmHg
【Refractive Index】
1.748
【Flash Point】
348.9 °C
【Solubilities】
Insoluble
【Storage temp】
Store in original container in a cool dark place.
【Computed Properties】
Molecular Weight:253.2578 [g/mol]
Molecular Formula:C10H15N5O3
XLogP3:-1.6
H-Bond Donor:4
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:9
Exact Mass:253.117489
MonoIsotopic Mass:253.117489
Topological Polar Surface Area:126
Heavy Atom Count:18
Formal Charge:0
Complexity:344
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:5
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:82

Safety and Handling

【Specification】

The Penciclovir, with the?CAS registry number 39809-25-1, is a kind of white cyrstalline solid. Its product categories are including Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals; Isotope Labeled Compounds; API's. As to its usage, it is usually used as the antiviral agent in the treatment of herpes labialis and herpes progenitalis.

The physical properties of this chemical are as follows: (1)ACD/LogP: -2.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.04; (4)ACD/LogD (pH 7.4): -2.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.84; (8)ACD/KOC (pH 7.4): 1.87; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 72.19; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 61.12 cm3; (15)Molar Volume: 150.1 cm3; (16)Polarizability: 24.22 ×10-24 cm3; (17)Surface Tension: 79.4 dyne/cm; (18)Density: 1.68 g/cm3; (19)Flash Point: 348.9 °C; (20)Enthalpy of Vaporization: 101.14 kJ/mol; (21)Boiling Point: 653.4 °C at 760 mmHg; (22)Vapour Pressure: 5.81E-18 mmHg at 25°C; (23)Exact Mass: 253.117489; (24)MonoIsotopic Mass: 253.117489; (25)Topological Polar Surface Area: 126; (26)Heavy Atom Count: 18; (27)Complexity: 344.

The production method of this chemical is below: 2-amino-6-chloro-9-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]purine could react to produce 9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine, with the following condition: reagent: aq. HCl; yield: 79.5 %; other condition: Heating.

In addition, you could convert the following datas into the molecular structure:
(1)IUPAC Name: 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
(2)Canonical SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
(3)InChI: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
(4)InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N?

Use and Manufacturing

【Usage】

A deuterated version of Penciclovir, an antiviral

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

Supplier Location

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Raw materials

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