{[hydroxy({[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 125072
• 分子式: C5H12O8P2
• 平均质量: 262.091502
• 单一同位素质量: 262.0007406
• SMILES: O=P(OP(=O)(O)O)(OC/C=C(/CO)\C)O
• Canonical SMILES: OC/C(=C/COP(=O)(OP(=O)(O)O)O)/C
• InChI: InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
• InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: {hydroxy[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxyphosphoryl}oxyphosphonic acid
• 别名: (E)-4-hydroxy-dimethylallyl pyrophosphate; HDMAPP; (E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate; HMBDP; (E)-4-Hydroxy-3-methyl-but-2-enyl pyrophosphate

登记号

• PubChem SID: 162219422
• PubChem CID: 5281976; 21597501
• CHEBI ID: 15664
• CHEMBL: 145233
• Chemspider ID: 4445244
• 维基百科标题: (E)-4-Hydroxy-3-methyl-but-2-enyl_pyrophosphate

理论计算性质

• Acid pKa: 1.7672149
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.3899846
• LogD (pH = 7.4): -6.0176506
• Log P: -0.9834666
• 摩尔折射率: 50.9 cm^3
• 极化性: 20.217163 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true