triethylazanium [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphonate

• ChemBase编号: 167994
• 分子式: C14H26FN4O5PS
• 平均质量: 412.4172042
• 单一同位素质量: 412.1345558
• SMILES: S1C[C@H](O[C@H]1COP(=O)[O-])n1c(=O)nc(c(c1)F)N.[NH+](CC)(CC)CC
• Canonical SMILES: Fc1cn([C@@H]2CS[C@@H](O2)COP(=O)[O-])c(=O)nc1N.CC[NH+](CC)CC
• InChI: InChI=1S/C8H11FN3O5PS.C6H15N/c9-4-1-12(8(13)11-7(4)10)5-3-19-6(17-5)2-16-18(14)15;1-4-7(5-2)6-3/h1,5-6,18H,2-3H2,(H,14,15)(H2,10,11,13);4-6H2,1-3H3/t5-,6+;/m0./s1
• InChIKey: JWXCPVUKLGDFCB-RIHPBJNCSA-N

名称和登记号

名称

• IUPAC标准名: triethylazanium [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphonate
• IUPAC传统名: TEAH [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphonate
• 别名: Emtricitabine Monophosphonate Triethylammonium Salt

登记号

• PubChem SID: 162262126
• PubChem CID: 71316324

理论计算性质

• Acid pKa: 1.4187067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3429747
• LogD (pH = 7.4): -2.3494172
• Log P: -0.0857
• 摩尔折射率: 63.0388 cm^3
• 极化性: 25.108538 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Glassy Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E525045

(-)-Emtricitabine (E525000) derivative.