2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-4-O-sulfogalactopyranosyl)-2-deoxyglucose

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Basic information

CAS: 143502-17-4
Standard SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
InChIKey: VUIPMKPVLKMGIH-HGSIGRAESA-N
Molecular formula: C16H28N2O14S
Average molar mass: 504.5 g/mol
Monoisotopic mass: 504.12612474

Names & identifiers

Preferred name: 2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-4-O-sulfogalactopyranosyl)-2-deoxyglucose
IUPAC: [(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
English name: 2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-4-O-sulfogalactopyranosyl)-2-deoxyglucose
Molecular formula: C6H12O6
Molecular weight: 180.155

Names & synonyms

143502-17-4SO4-4-Galnac-1-4-glcnac2-(Acetylamino)-4-O-(2-(acetylamino)-2-deoxy-4-O-sulfogalactopyranosyl)-2-deoxyglucoseSO4-4-Galnacbeta1,4GlcNAcbetaRefChem:84547DTXSID109319172-Deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]-4-O-sulfo-beta-D-galactopyranosyl}-2-[(1-hydroxyethylidene)amino]-D-glucose2-Deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]-4-O-sulfohexopyranosyl}-2-[(1-hydroxyethylidene)amino]hexoseD-Glucose, 2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl)-2-deoxy-3.5%NACL GLUCOSE,CLINICAL DETECTION,VIBRIO DETECTION

Database identifiers

CAS: 143502-17-4
PubChem CID: 188922
DTXSID: DTXSID10931917

Properties

Computed structural properties

XLogP: -6
Topological polar surface area: 267 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 14
Rotatable bonds: 12
Heavy atoms: 33
Formal charge: 0
Complexity: 774

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Compound notes

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