1-(Acetyl(4'-(acetylamino)(1,1'-biphenyl)-4-yl)amino)-1-deoxy-beta-D-glucopyranuronic acid
Basic information
- CAS
89014-15-3- Standard SMILES
CC(=O)Nc1ccc(-c2ccc(N(C(C)=O)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1- InChIKey
WRWFMLKNZMWFOF-JRSUCEMESA-N- Molecular formula
- C22H24N2O8
- Average molar mass
- 444.4 g/mol
- Monoisotopic mass
- 444.15326573
Names & identifiers
- Preferred name
- 1-(Acetyl(4'-(acetylamino)(1,1'-biphenyl)-4-yl)amino)-1-deoxy-beta-D-glucopyranuronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[4-(4-acetamidophenyl)-N-acetylanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
89014-15-31-(Acetyl(4'-(acetylamino)(1,1'-biphenyl)-4-yl)amino)-1-deoxy-beta-D-glucopyranuronic acidN-Hydroxy-N,N'-diacetylbenzidine glucuronideDTXSID901008610beta-D-Glucopyranuronic acid, 1-(acetyl(4'-(acetylamino)(1,1'-biphenyl)-4-yl)amino)-1-deoxy-N-Acetyl-N-{4'-[(1-hydroxyethylidene)amino][1,1'-biphenyl]-4-yl}hexopyranuronosylamineN-Acetyl-N-{4'-[(1-hydroxyethylidene)amino][1,1'-biphenyl]-4-yl}-beta-D-glucopyranuronosylamine
Database identifiers
- CAS
89014-15-3- PubChem CID
- 150217
- DTXSID
DTXSID901008610
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 687
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Compound notes
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