Capravirine metabolite C20/M5

HCID 11655705

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 757211-48-6
Standard SMILES: CC(CO)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: BVCRLAKVGCQOTH-UHFFFAOYSA-N
Molecular formula: C20H20Cl2N4O3S
Average molar mass: 467.4 g/mol
Monoisotopic mass: 466.0633171

Names & identifiers

Preferred name: Capravirine metabolite C20/M5
IUPAC: [5-(3,5-dichlorophenyl)sulfanyl-4-(1-hydroxypropan-2-yl)-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

Names & synonyms

V8IWX8PL40Capravirine metabolite C20/M51H-Imidazole-4-ethanol, 2-[[(aminocarbonyl)oxy]methyl]-5-[(3,5-dichlorophenyl)thio]-beta-methyl-1-(4-pyridinylmethyl)-2-[[(Aminocarbonyl)oxy]methyl]-5-[(3,5-dichlorophenyl)thio]-beta-methyl-1-(4-pyridinylmethyl)-1H-imidazole-4-ethanol757211-48-6

Database identifiers

CAS: 757211-48-6
PubChem CID: 11655705
UNII: V8IWX8PL40

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 129 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 30
Formal charge: 0
Complexity: 548

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…