2-Amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
Basic information
- CAS
138430-53-2- Standard SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)CO)[C@H](C=O)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O- InChIKey
QJKNXGWUJQHJMA-URGUNTPUSA-N- Molecular formula
- C22H39N3O15
- Average molar mass
- 585.6 g/mol
- Monoisotopic mass
- 585.23811755
Overview
a deacetylated chitobiose derivative
Names & identifiers
- Preferred name
- 2-Amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
- IUPAC
- N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- English name
- 2-amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
- Molecular formula
- C22H39N3O15
- Molecular weight
- 585.56
Names & synonyms
Glcn-glcnac-glcnac (chito)138430-53-22-Amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosideRefChem:85077N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideSCHEMBL29640387DTXSID809301142-amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxygluco2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-deoxy-2-[(1-hydroxyethylidene)amino]-beta-D-glucopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]-D-glucose2-Amino-2-deoxyhexopyranosyl-(1->4)-[2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexoseD-Glucose, O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
Database identifiers
Properties
Computed structural properties
- XLogP
- -6.9
- Topological polar surface area
- 300 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 13
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 839
Physicochemical properties
- Boiling point
- 1065.2 · 1065.2±65.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 12.72 · 12.72±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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