N-Acetylbenzidine N'-glucuronide
Basic information
- CAS
248271-61-6- Standard SMILES
CC(=O)Nc1ccc(-c2ccc(N[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1- InChIKey
FOSFMZROUHWIBO-QXCZDIPSSA-N- Molecular formula
- C20H22N2O7
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.14270105
Names & identifiers
- Preferred name
- N-Acetylbenzidine N'-glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
N-Acetylbenzidine N'-glucuronideDTXSID1094773589014-14-2beta-D-Glucopyranuronic acid, 1-(4'-(acetylamino)(1,1'-biphenyl)-4-ylamino)-1-deoxy-N-{4'-[(1-Hydroxyethylidene)amino][1,1'-biphenyl]-4-yl}-beta-D-glucopyranuronosylamineN-{4'-[(1-Hydroxyethylidene)amino][1,1'-biphenyl]-4-yl}hexopyranuronosylamine248271-61-6
Database identifiers
- CAS
248271-61-6、89014-14-2- PubChem CID
- 187693
- DTXSID
DTXSID10947735- Nikkaji
- J562.265D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 573
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Compound notes
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