(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid

• ChemBase编号: 4223
• 分子式: C6H11O10P
• 平均质量: 274.119301
• 单一同位素质量: 274.00898318
• SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@](O)([C@@H]1O)C(=O)O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@@H]1O)(O)C(=O)O
• InChI: InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
• InChIKey: LXQWHMQOSMCJIZ-ZGEUXELVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid
• 别名: 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

登记号

• PubChem SID: 46507360; 160967655
• PubChem CID: 5494415

理论计算性质

JChem

• Acid pKa: 1.2070235
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -7.4702625
• LogD (pH = 7.4): -9.359013
• Log P: -2.4091015
• 摩尔折射率: 47.1762 cm^3
• 极化性: 19.877356 Å^3
• 极化表面积: 173.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.07
• LOG S: -1.02
• 溶解度: 2.64e+01 g/l

详细说明

DrugBank - DB04663

Drug information: experimental