[(2R)-2,3-bis(butanoyloxy)propoxy]dihydroxyphosphonous acid

• ChemBase编号: 5530
• 分子式: C11H23O9P
• 平均质量: 330.268681
• 单一同位素质量: 330.10796895
• SMILES: P(O)(O)(OC[C@@H](COC(=O)CCC)OC(=O)CCC)(O)O
• Canonical SMILES: CCCC(=O)OC[C@@H](OC(=O)CCC)COP(O)(O)(O)O
• InChI: InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1
• InChIKey: YBSWGBVCGAZBHG-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-2,3-bis(butanoyloxy)propoxy]dihydroxyphosphonous acid
• IUPAC传统名: (2R)-2,3-bis(butanoyloxy)propoxydihydroxyphosphonous acid
• 别名: 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE

登记号

• PubChem SID: 99444369; 160968958
• PubChem CID: 5288553

理论计算性质

JChem

• Acid pKa: 8.795061
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.1617189
• LogD (pH = 7.4): -0.17854919
• Log P: -0.1615
• 摩尔折射率: 71.5189 cm^3
• 极化性: 29.497107 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.11
• LOG S: -3.3
• 溶解度: 1.65e-01 g/l

详细说明

DrugBank - DB07898

Drug information: experimental