HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl-2-acetamido-2-deoxyglucopyranosyl-1-4-glucopyranosiduronic acid
methyl-2-acetamido-2-deoxyglucopyranosyl-1-4-glucopyranosiduronic acid · β-D-Glucopyranosiduronic acid, methyl 4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-
Identifiers & Physical Properties
| CAS No. | 156881-25-3 |
|---|---|
| Molecular formula | C15H25NO12 |
| Average molar mass | 411.36 g/mol |
| Monoisotopic mass | 411.13767523 g/mol |
| SMILES | CO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O |
| InChIKey | GXMRSXSVVLWYCI-XTLSIONJSA-N |
| PubChem CID | 190857 |
| DTXSID | DTXSID70935557 |
Chemical & Physical Properties
| XLogP | -4 |
|---|---|
| Topological polar surface area | 204 |
| Hydrogen bond donors | 7 |
| Hydrogen bond acceptors | 12 |
| Rotatable bonds | 6 |
| Heavy atoms | 28 |
| Formal charge | 0 |
| Complexity | 561 |
| Boiling point | 806.425±65.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.614±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 2.697±0.70(predicted) |