(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid

• ChemBase编号: 1530
• 分子式: C4H9O8P
• 平均质量: 216.083221
• 单一同位素质量: 216.00350388
• SMILES: O[C@@H](COP(=O)(O)O)[C@@H](O)C(=O)O
• Canonical SMILES: O[C@H]([C@H](C(=O)O)O)COP(=O)(O)O
• InChI: InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1
• InChIKey: ZCZXOHUILRHRQJ-STHAYSLISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid
• IUPAC传统名: D-4-phosphoerythronic acid
• 别名: 4-Phospho-D-Erythronate; D-4-Phosphoerythronic Acid

登记号

• PubChem SID: 160964987; 46507085; 46506820
• PubChem CID: 446947

理论计算性质

JChem

• Acid pKa: 1.466217
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -6.6976047
• LogD (pH = 7.4): -8.872041
• Log P: -2.2726405
• 摩尔折射率: 37.2189 cm^3
• 极化性: 15.463317 Å^3
• 极化表面积: 144.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.33
• LOG S: -1.04
• 溶解度: 1.96e+01 g/l

详细说明

DrugBank - DB01756

Drug information: experimental

DrugBank - DB03108

Drug information: experimental