2-oxo-3-phosphonopropanoic acid

• ChemBase编号: 2254
• 分子式: C3H5O6P
• 平均质量: 168.041961
• 单一同位素质量: 167.98237451
• SMILES: OC(=O)C(=O)CP(=O)(O)O
• Canonical SMILES: OC(=O)C(=O)CP(=O)(O)O
• InChI: InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
• InChIKey: CHDDAVCOAOFSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-phosphonopropanoic acid
• IUPAC传统名: phosphonopyruvate; 3-phosphohydroxypyruvate
• 别名: 2-Oxo-3-phosphonopropanoic Acid; 3-Phosphono Pyruvic Acid; Phosphonopyruvate

登记号

• CAS号: 5824-58-8
• PubChem SID: 46508869; 160965707
• PubChem CID: 439811

理论计算性质

JChem

• Acid pKa: 1.6432288
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.0692034
• LogD (pH = 7.4): -7.1858616
• Log P: -1.3069837
• 摩尔折射率: 28.98 cm^3
• 极化性: 11.637633 Å^3
• 极化表面积: 111.9 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: -1.9
• LOG S: -0.95
• 溶解度: 1.88e+01 g/l

详细说明

DrugBank - DB02522

Drug information: experimental

Toronto Research Chemicals - P358700

A novel carbon-phosphorus bond cleavage enzyme from Variovorax sp. Pal2.

参考文献

• Sparkes, M., et al.: Eur. J. Biochem., 194, 373 (1990)
• McGrath, J., et al.: Eur. J. Biochem., 234, 225 (1990)
• Baker, A., et al.: Biochemistry, 37, 9305 (1990)