N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

• ChemBase ID: 2340
• Molecular Formular: C9H17NO6
• Molecular Mass: 235.23438
• Monoisotopic Mass: 235.10558727
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(=O)C
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O
• InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m0/s1
• InChIKey: ZEVOCXOZYFLVKN-LJASKYJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
• IUPAC Traditional name: @1na
• Synonyms: 1na; Alpha-Methyl-N-Acetyl-D-Glucosamine

Database IDs

• PubChem SID: 46508169; 160965791
• PubChem CID: 1523687

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.267522
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5774481
• LogD (pH = 7.4): -2.5774534
• Log P: -2.577448
• Molar Refractivity: 51.7759 cm^3
• Polarizability: 21.269253 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.77
• LOG S: 0.0
• Solubility (Water): 2.37e+02 g/l

DETAILS

DrugBank - DB02612

Drug information: experimental

DrugBank - DB04426

Drug information: experimental