(3-hydroxy-2-oxopropoxy)phosphonic acid

• ChemBase编号: 3929
• 分子式: C3H7O6P
• 平均质量: 170.057841
• 单一同位素质量: 169.99802457
• SMILES: OCC(=O)COP(=O)(O)O
• Canonical SMILES: OCC(=O)COP(=O)(O)O
• InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
• InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-hydroxy-2-oxopropoxy)phosphonic acid
• IUPAC传统名: DHAP
• 别名: 1,3-Dihydroxyacetonephosphate

登记号

• PubChem SID: 160967364; 46507359
• PubChem CID: 668

理论计算性质

JChem

• Acid pKa: 1.1902796
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.098508
• LogD (pH = 7.4): -5.2087917
• Log P: -1.6517823
• 摩尔折射率: 30.4721 cm^3
• 极化性: 12.354009 Å^3
• 极化表面积: 104.06 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: -1.49
• LOG S: -0.89
• 溶解度: 2.19e+01 g/l

详细说明

DrugBank - DB04326

• Drug Groups: experimental
• Description: An important intermediate in lipid biosynthesis and in glycolysis. [PubChem]