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

• ChemBase编号: 2440
• 分子式: C7H13NO7
• 平均质量: 223.18062
• 单一同位素质量: 223.06920176
• SMILES: NC(=O)[C@]1(O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@](O)(C(=O)N)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5+,7+/m0/s1
• InChIKey: DTZYCNDAJQDPQC-QVVHOTIMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• IUPAC传统名: (2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
• 别名: C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide

登记号

• PubChem SID: 160965891; 46507973
• PubChem CID: 46936467

理论计算性质

JChem

• Acid pKa: 9.136244
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.7229133
• LogD (pH = 7.4): -3.7307043
• Log P: -3.7228131
• 摩尔折射率: 44.088 cm^3
• 极化性: 18.324152 Å^3
• 极化表面积: 153.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.81
• LOG S: 0.19
• 溶解度: 3.43e+02 g/l

详细说明

DrugBank - DB02719

Drug information: experimental