(2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

• ChemBase编号: 3570
• 分子式: C6H10O8S
• 平均质量: 242.2038
• 单一同位素质量: 242.00963828
• SMILES: O[C@@H]1C[C@@H](OC[C@H]1OS(=O)(=O)O)C(=O)O
• Canonical SMILES: O[C@@H]1C[C@@H](OC[C@H]1OS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4-,5-/m1/s1
• InChIKey: IRTONBQROPNEJZ-UOWFLXDJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid
• IUPAC传统名: (2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid
• 别名: 1,4-Dideoxy-O2-Sulfo-Glucuronic Acid

登记号

• PubChem SID: 160967008; 46508396
• PubChem CID: 46936835

理论计算性质

JChem

• Acid pKa: -2.042766
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.4004273
• LogD (pH = 7.4): -7.3609576
• Log P: -3.3865194
• 摩尔折射率: 43.6556 cm^3
• 极化性: 18.770409 Å^3
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.92
• LOG S: -0.64
• 溶解度: 5.52e+01 g/l

详细说明

DrugBank - DB03935

Drug information: experimental