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CAS No.: | 39809-25-1 |
---|---|
Name: | 2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C10H15N5O3 |
Molecular Weight: | 253.261 |
Synonyms: | 9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine;BRL 39123;Denavir;VSA 671; |
EINECS: | 663-371-3 |
Density: | 1.68 g/cm3 |
Melting Point: | 275-277 °C |
Boiling Point: | 653.4 °C at 760 mmHg |
Flash Point: | 348.9 °C |
Appearance: | White crystalline solid |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 130.05000 |
LogP: | -0.72610 |
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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