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

• ChemBase编号: 2441
• 分子式: C7H13NO6
• 平均质量: 207.18122
• 单一同位素质量: 207.07428714
• SMILES: NC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6-/m0/s1
• InChIKey: UKWLGCFJAVEFPE-QYESYBIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• IUPAC传统名: (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• 别名: Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide

登记号

• PubChem SID: 46508481; 160965892
• PubChem CID: 46936468

理论计算性质

JChem

• Acid pKa: 12.520905
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.6853182
• LogD (pH = 7.4): -3.6853216
• Log P: -3.6853182
• 摩尔折射率: 42.5456 cm^3
• 极化性: 17.6 Å^3
• 极化表面积: 133.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.96
• LOG S: 0.27
• 溶解度: 3.86e+02 g/l

详细说明

DrugBank - DB02720

Drug information: experimental