CAS 104227-86-3 6-Deoxypenciclovir (HCID 128517)

Substructure search Find similar structures

Basic information

CAS: 104227-86-3
Standard SMILES: Nc1ncc2ncn(CCC(CO)CO)c2n1
InChIKey: WJOWACPJSFGNRM-UHFFFAOYSA-N
Molecular formula: C10H15N5O2
Average molar mass: 237.26 g/mol
Monoisotopic mass: 237.12257472

Overview

metabolite of famciclovir; does not inhibit the 6beta-hydroxylation of testosterone in human liver microsomes; structure given in first source

Names & identifiers

Preferred name: 6-Deoxypenciclovir
IUPAC: 2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol
English name: 2-[2-(2-AMINO-9H-PURIN-9-YL)ETHYL]-1,3-PROPANEDIOL
Molecular formula: C10H15N5O2
Molecular weight: 237.26

Names & synonyms

6-deoxypenciclovir104227-86-3Brl-423591,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]-Brl 42359N8C09G1O3ODTXSID201463531,3-Propanediol, 2-(2-(2-amino-9H-purin-9-yl)ethyl)-RefChem:913911DTXCID20688442-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diol

Show more names

Famciclovir USP RC ADI-DESACETYL FAMCICLOVIRDidesacetylFamciclovir,BRL42359Famciclovir Related Compound A (6-Deoxypenciclovir)2-[2-(2-Amino-9H-purin-9-yl)ethyl]propane-1,3-diol HCl

2-[2-(2-AMINO-9H-PURIN-9-YL)ETHYL]-1,3-PROPANEDIOL6-DEOXY PENCICLOVIR2-[2-(2-amino-9H-purin-9-yl)ethyl]propane-1,3-diolMFCD008701462-(2-(2-Amino-9H-purin-9-yl)ethyl)-1,3-propanediolFamciclovir impurity 12-amino-9-(4-hydroxy-3-(hydroxymethyl)but-1-yl)purine2-amino-9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]purine

Database identifiers

CAS: 104227-86-3

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 110 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 156 · 156-158°C
Boiling point: 594.3 · 594.3±60.0 °C(Predicted)
Density: 1.55 · 1.55±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 14.4 · 14.40±0.10(Predicted)
color: White to Off-White
CAS DataBase Reference: 104227 · 104227-86-3
FDA UNII: 8 C09G1O3O · N8C09G1O3O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338