{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)({[(propan-2-yloxy)carbonyl]oxy}methoxy)phosphoryl]oxy}methyl 2-ethylbutanoate

• ChemBase编号: 167303
• 分子式: C21H34N5O9P
• 平均质量: 531.496521
• 单一同位素质量: 531.20941432
• SMILES: n1cnc2c(c1N)ncn2C[C@H](OCP(=O)(OCOC(=O)C(CC)CC)OCOC(=O)OC(C)C)C
• Canonical SMILES: CCC(C(=O)OCOP(=O)(CO[C@@H](Cn1cnc2c1ncnc2N)C)OCOC(=O)OC(C)C)CC
• InChI: InChI=1S/C21H34N5O9P/c1-6-16(7-2)20(27)30-11-33-36(29,34-12-31-21(28)35-14(3)4)13-32-15(5)8-26-10-25-17-18(22)23-9-24-19(17)26/h9-10,14-16H,6-8,11-13H2,1-5H3,(H2,22,23,24)/t15-,36?/m1/s1
• InChIKey: ZXVADCFDIJFQBO-DRVJNONPSA-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)({[(propan-2-yloxy)carbonyl]oxy}methoxy)phosphoryl]oxy}methyl 2-ethylbutanoate
• IUPAC传统名: [({[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl[(isopropoxycarbonyl)oxy]methoxyphosphoryl)oxy]methyl 2-ethylbutanoate
• 别名: Diethylaminocarboxymethyl POC Tenofovir (Mixture of Diastereomers)

登记号

• PubChem SID: 162261436
• PubChem CID: 71316046

理论计算性质

• Acid pKa: 18.587572
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 3.1604707
• LogD (pH = 7.4): 3.3093004
• Log P: 3.3115773
• 摩尔折射率: 126.2006 cm^3
• 极化性: 50.57321 Å^3
• 极化表面积: 176.21 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Thick Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D443590

Tenofovir (T018500) impurity.