2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one

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