({hydroxy[(3S)-4-hydroxy-3-methylbutoxy]phosphoryl}oxy)phosphonic acid

• ChemBase编号: 1570
• 分子式: C5H14O8P2
• 平均质量: 264.107382
• 单一同位素质量: 264.01639067
• SMILES: C[C@H](CO)CCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: OC[C@H](CCO[P@](=O)(OP(=O)(O)O)O)C
• InChI: InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1
• InChIKey: URURINNTPGGDIV-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: ({hydroxy[(3S)-4-hydroxy-3-methylbutoxy]phosphoryl}oxy)phosphonic acid
• IUPAC传统名: [hydroxy(3S)-4-hydroxy-3-methylbutoxyphosphoryl]oxyphosphonic acid
• 别名: 4-Hydroxy-3-Methyl Butyl Diphosphate

登记号

• PubChem SID: 160965027; 46508731
• PubChem CID: 5288154

理论计算性质

JChem

• Acid pKa: 1.7593106
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.220416
• LogD (pH = 7.4): -5.855574
• Log P: -0.8117483
• 摩尔折射率: 50.281 cm^3
• 极化性: 20.475075 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.45
• LOG S: -1.4
• 溶解度: 1.05e+01 g/l

详细说明

DrugBank - DB01799

Drug information: experimental