(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid

• ChemBase编号: 1483
• 分子式: C3H7O7P
• 平均质量: 186.057241
• 单一同位素质量: 185.99293919
• SMILES: OC[C@@H](OP(=O)(O)O)C(=O)O
• Canonical SMILES: OC[C@H](C(=O)O)OP(=O)(O)O
• InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
• InChIKey: GXIURPTVHJPJLF-UWTATZPHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
• IUPAC传统名: 2-phosphoglyceric acid
• 别名: 2-Phospho-D-Glyceric Acid; 2-Phosphoglyceric Acid

登记号

• PubChem SID: 46508960; 160964942; 46506872
• PubChem CID: 439278

理论计算性质

JChem

• Acid pKa: 0.8080624
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.1420994
• LogD (pH = 7.4): -8.765702
• Log P: -1.6423055
• 摩尔折射率: 31.2564 cm^3
• 极化性: 12.95952 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.24
• LOG S: -0.96
• 溶解度: 2.03e+01 g/l

详细说明

DrugBank - DB01709

Drug information: experimental

DrugBank - DB03465

Drug information: experimental