Capravirine metabolite C4

HCID 156028126

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Basic information

CAS: 757211-23-7
Standard SMILES: CC(C)(O)c1nc(COC(N)=O)n(Cc2cc[n+]([O-])cc2)c1S(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QPFVCMYUVUKGCH-UHFFFAOYSA-N
Molecular formula: C20H20Cl2N4O5S
Average molar mass: 499.4 g/mol
Monoisotopic mass: 498.0531463

Names & identifiers

Preferred name: Capravirine metabolite C4
IUPAC: [5-(3,5-dichlorophenyl)sulfinyl-4-(2-hydroxypropan-2-yl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]imidazol-2-yl]methyl carbamate

Names & synonyms

Capravirine metabolite C4BV53MR8T4WUNII-BV53MR8T4W757211-23-71H-Imidazole-2,4-dimethanol, 5-((3,5-dichlorophenyl)sulfinyl)-alpha4,alpha4-dimethyl-1-((1-oxido-4-pyridinyl)methyl)-, 2-carbamate1H-IMIDAZOLE-2,4-DIMETHANOL, 5-((3,5-DICHLOROPHENYL)SULFINYL)-.ALPHA.4,.ALPHA.4-DIMETHYL-1-((1-OXIDO-4-PYRIDINYL)METHYL)-, 2-CARBAMATE

Database identifiers

CAS: 757211-23-7
PubChem CID: 156028126
UNII: BV53MR8T4W

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 152 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 672

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