(2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

• ChemBase编号: 4113
• 分子式: C9H16N2O7
• 平均质量: 264.23254
• 单一同位素质量: 264.09575086
• SMILES: CC(=O)N[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N
• Canonical SMILES: OC[C@@H]1O[C@](NC(=O)C)(C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9-/m0/s1
• InChIKey: BUPVODXECQDZQR-MNDKRXPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• IUPAC传统名: (2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• 别名: 1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide

登记号

• PubChem SID: 160967545; 46509200
• PubChem CID: 46937004

理论计算性质

JChem

• Acid pKa: 10.984227
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -4.0108495
• LogD (pH = 7.4): -4.010949
• Log P: -4.0108485
• 摩尔折射率: 55.1893 cm^3
• 极化性: 22.560286 Å^3
• 极化表面积: 162.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.56
• LOG S: -0.28
• 溶解度: 1.38e+02 g/l

详细说明

DrugBank - DB04544

Drug information: experimental