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

• ChemBase编号: 2214
• 分子式: C5H13BrO8P2
• 平均质量: 343.003442
• 单一同位素质量: 341.92690264
• SMILES: CC(O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: BrCC(CCO[P@](=O)(OP(=O)(O)O)O)(O)C
• InChI: InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
• InChIKey: YKAYCWPQDPILSA-RXMQYKEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965667; 46507951; 46505765
• PubChem CID: 448012

理论计算性质

JChem

• Acid pKa: 1.7590519
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.9126368
• LogD (pH = 7.4): -5.547589
• Log P: -0.50375503
• 摩尔折射率: 57.8 cm^3
• 极化性: 23.5807 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: 0.01
• LOG S: -1.53
• 溶解度: 1.01e+01 g/l

详细说明

DrugBank - DB02480

Drug information: experimental

DrugBank - DB04170

Drug information: experimental