[(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid

• ChemBase编号: 5985
• 分子式: C9H17O8P
• 平均质量: 284.200241
• 单一同位素质量: 284.06610413
• SMILES: O=C(CCCC)OC[C@@H](OC=O)COP(=O)(O)O
• Canonical SMILES: CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O
• InChI: InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1
• InChIKey: JDTMNMAQWVSSOO-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid
• IUPAC传统名: (2R)-2-(formyloxy)-3-(pentanoyloxy)propoxyphosphonic acid
• 别名: (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE

登记号

• PubChem SID: 160969410; 99444838
• PubChem CID: 11963565

理论计算性质

JChem

• Acid pKa: 1.318133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9669111
• LogD (pH = 7.4): -2.9880092
• Log P: 0.46064523
• 摩尔折射率: 59.0304 cm^3
• 极化性: 24.112131 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -1.71
• 溶解度: 5.58e+00 g/l

详细说明

DrugBank - DB08367

Drug information: experimental