Cephaprin

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Basic information

CAS: 1205565-31-6
Standard SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
InChIKey: UQLLWWBDSUHNEB-UHFFFAOYSA-N
Molecular formula: C17H17N3O6S2
Average molar mass: 423.5 g/mol
Monoisotopic mass: 423.05587762

Names & identifiers

Preferred name: Cephaprin
IUPAC: 3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

cephaprin1205565-31-6SCHEMBL8194062CHEMBL1161453DTXSID40860266NCI60_001503NS000034703-[(Acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-[(Acetyloxy)methyl]-8-oxo-7-{2-[(pyridin-4-yl)sulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Database identifiers

CAS: 1205565-31-6
PubChem CID: 2616
DTXSID: DTXSID40860266
ChEMBL: CHEMBL1161453

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 177 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 8
Heavy atoms: 28
Formal charge: 0
Complexity: 707

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Compound notes

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