[({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 5417
• 分子式: C6H8F3N3O7P2
• 平均质量: 353.0863516
• 单一同位素质量: 352.97895753
• SMILES: n1c(C(F)(F)F)nc(N)c(c1)CO[P@](=O)(O)OP(=O)(O)O
• Canonical SMILES: Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
• InChIKey: UKNJCTHTCAKKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE

登记号

• PubChem SID: 160968845; 99444253
• PubChem CID: 1722

理论计算性质

JChem

• Acid pKa: 1.8852687
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.0049543
• LogD (pH = 7.4): -4.5918045
• Log P: -0.23565508
• 摩尔折射率: 61.9325 cm^3
• 极化性: 23.208975 Å^3
• 极化表面积: 165.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.65
• LOG S: -2.34
• 溶解度: 1.63e+00 g/l

详细说明

DrugBank - DB07782

Drug information: experimental