bis(triethylamine); {[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 167993
• 分子式: C20H41FN5O6PS
• 平均质量: 529.6066042
• 单一同位素质量: 529.24991991
• SMILES: S1C[C@H](O[C@H]1COP(=O)(O)O)n1c(=O)nc(c(c1)F)N.N(CC)(CC)CC.N(CC)(CC)CC
• Canonical SMILES: Fc1cn([C@@H]2CS[C@@H](O2)COP(=O)(O)O)c(=O)nc1N.CCN(CC)CC.CCN(CC)CC
• InChI: InChI=1S/C8H11FN3O6PS.2C6H15N/c9-4-1-12(8(13)11-7(4)10)5-3-20-6(18-5)2-17-19(14,15)16;2*1-4-7(5-2)6-3/h1,5-6H,2-3H2,(H2,10,11,13)(H2,14,15,16);2*4-6H2,1-3H3/t5-,6+;;/m0../s1
• InChIKey: NBOLANBXSUBPLN-KXSOTYCDSA-N

名称和登记号

名称

• IUPAC标准名: bis(triethylamine); {[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxyphosphonic acid; bis(triethylamine)
• 别名: Emtricitabine Monophosphate Di(Triethylammonium) Salt

登记号

• PubChem SID: 162262125
• PubChem CID: 71316323

理论计算性质

• Acid pKa: 1.032578
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.497468
• LogD (pH = 7.4): -4.7175174
• Log P: -1.0192307
• 摩尔折射率: 66.2403 cm^3
• 极化性: 25.796997 Å^3
• 极化表面积: 134.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - E525040

A metabolite of (-)-Emtricitabine (E525000).

参考文献

• Paff, M. et al.; Antimicrob. Agents Ch. 38, 1230 (1994)