{[hydroxy({[3-(2H3)methyl(4,4-2H2)but-3-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 171834
• 分子式: C5H12O7P2
• 平均质量: 246.092102
• 单一同位素质量: 246.00582598
• SMILES: C(=C)(CCOP(=O)(OP(=O)(O)O)O)C
• Canonical SMILES: CC(=C)CCOP(=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
• InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[3-(^2H₃)methyl(4,4-^2H₂)but-3-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: {hydroxy[3-(^2H₃)methyl(4,4-^2H₂)but-3-en-1-yl]oxyphosphoryl}oxyphosphonic acid
• 别名: Diphosphoric Acid Mono(3-methyl-3-butenyl) Ester Triammonium Salt; Triammonium 3-Methyl-3-butenyl Pyrophosphate; Isopentenyl Pyrophosphate Triammonium Salt

登记号

• CAS号: 116057-53-5
• PubChem SID: 164227744
• PubChem CID: 71749576

理论计算性质

• Acid pKa: 1.7784543
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1982236
• LogD (pH = 7.4): -4.834457
• Log P: 0.19933072
• 摩尔折射率: 48.2068 cm^3
• 极化性: 19.481281 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I821850

Used for the preparation of antitumor agents phosphohalohydrins.

参考文献

• Dhe-Paganon, S., et al.: Biochem., 33, 13355 (1994)
• Tanaka, Y., et al.: Nature, 375 155 (1994)
• Wesch, D., et al.: Eur. J. Immunol., 27, 952 (1994)