[({[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid; triethylamine

• ChemBase编号: 178154
• 分子式: C15H31N6O10P3
• 平均质量: 548.362123
• 单一同位素质量: 548.13145111
• SMILES: N(CC)(CC)CC.n1cnc2c(c1N)ncn2C[C@H](OCP(=O)(OP(=O)(O)OP(=O)(O)O)O)C
• Canonical SMILES: C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OP(=O)(OP(=O)(O)O)O)O.CCN(CC)CC
• InChI: InChI=1S/C9H16N5O10P3.C6H15N/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19;1-4-7(5-2)6-3/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19);4-6H2,1-3H3/t6-;/m1./s1
• InChIKey: SHPQIISMXAPZDX-FYZOBXCZSA-N

名称和登记号

名称

• IUPAC标准名: [({[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid; triethylamine
• IUPAC传统名: [({[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid; triethylamine
• 别名: Diphosphoric Acid Triethylamine Salt , Anhydride with [[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid Triethylamine Salt; PMPApp Triethylamine Salt; Tenofovir Diphosphate Triethylamine Salt (mixture of diastereomers)

登记号

• PubChem SID: 164234064
• PubChem CID: 71752361

理论计算性质

• Acid pKa: 1.0145234
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -8.3267975
• LogD (pH = 7.4): -8.80957
• Log P: -4.632901
• 摩尔折射率: 89.2808 cm^3
• 极化性: 35.20654 Å^3
• 极化表面积: 229.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Low Melting Solid
• 熔点: 43-45°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T018525

A metabolite of Tenofovir (T018500).

参考文献

• Hazra, R., et al.: Antimicrob. Agents Chemother., 48, 124 (2004)
• Piketty, C., et al.: Antivir. Ther., 11, 213 (2004)
• Molto, J., et al.: Ther. Drug Monit., 29, 648 (2004)