N-Bromoacetyl-beta-D-glucosamine tetra-O-acetate

HCID 198514

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Basic information

CAS: 68499-61-6
Standard SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CBr)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HFBHVAHHJGXCMR-JPIRQXTESA-N
Molecular formula: C16H22BrNO10
Average molar mass: 468.25 g/mol
Monoisotopic mass: 467.04271

Names & identifiers

Preferred name: N-Bromoacetyl-beta-D-glucosamine tetra-O-acetate
IUPAC: [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-bromoacetyl)amino]oxan-2-yl]methyl acetate

Names & synonyms

N-Bromoacetyl-beta-D-glucosamine tetra-O-acetate68499-61-6beta-D-Glucopyranose, 2-((bromoacetyl)amino)-2-deoxy-, 1,3,4,6-tetraacetateRefChem:1630101,3,4,6-Tetra-O-acetyl-2-deoxy-2-(bromoacetamido)-beta-D-glucose[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-bromoacetyl)amino]oxan-2-yl]methyl acetateCHEMBL3246467SCHEMBL29973960DTXSID80988155Glucose, 2-deoxy-2-(bromoacetamido)-1,3,4,6-tetra-O-acetyl-, beta-D-1,3,4,6-Tetra-O-acetyl-2-[(2-bromo-1-hydroxyethylidene)amino]-2-deoxyhexopyranose1,3,4,6-Tetra-O-acetyl-2-[(2-bromo-1-hydroxyethylidene)amino]-2-deoxy-beta-D-glucopyranose

Database identifiers

CAS: 68499-61-6
PubChem CID: 198514
DTXSID: DTXSID80988155
ChEMBL: CHEMBL3246467
Nikkaji: J75.619I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 144 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 11
Heavy atoms: 28
Formal charge: 0
Complexity: 625

Experimental & physicochemical properties

LogP0.23

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Compound notes

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