(3R,4R)-4-hydroxy-3-(sulfooxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

• ChemBase编号: 3611
• 分子式: C6H8O8S
• 平均质量: 240.18792
• 单一同位素质量: 239.99398822
• SMILES: O[C@@H]1C=C(OC[C@H]1OS(=O)(=O)O)C(=O)O
• Canonical SMILES: O[C@@H]1C=C(OC[C@H]1OS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1
• InChIKey: SLBOXLMLDIGNGG-NQXXGFSBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-3-(sulfooxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
• IUPAC传统名: (4R,5R)-4-hydroxy-5-(sulfooxy)-5,6-dihydro-4H-pyran-2-carboxylic acid
• 别名: 1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid

登记号

• PubChem SID: 46508196; 160967049
• PubChem CID: 46936854

理论计算性质

JChem

• Acid pKa: -2.0697265
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.4606223
• LogD (pH = 7.4): -7.3235435
• Log P: -3.575142
• 摩尔折射率: 45.1137 cm^3
• 极化性: 18.512579 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: -1.78
• LOG S: -0.86
• 溶解度: 3.32e+01 g/l

详细说明

DrugBank - DB03981

Drug information: experimental