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

• ChemBase编号: 174768
• 分子式: C18H28N5O9P
• 平均质量: 489.416781
• 单一同位素质量: 489.16246413
• SMILES: n1cnc2c(c1NC(=O)OC(C)C)ncn2C[C@H](OCP(=O)(OCOC(=O)OC(C)C)O)C
• Canonical SMILES: CC(OC(=O)OCOP(=O)(CO[C@@H](Cn1cnc2c1ncnc2NC(=O)OC(C)C)C)O)C
• InChI: InChI=1S/C18H28N5O9P/c1-11(2)31-17(24)22-15-14-16(20-7-19-15)23(8-21-14)6-13(5)29-10-33(26,27)30-9-28-18(25)32-12(3)4/h7-8,11-13H,6,9-10H2,1-5H3,(H,26,27)(H,19,20,22,24)/t13-/m1/s1
• InChIKey: CEFDJALYGKEXAQ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2R)-1-(6-{[(propan-2-yloxy)carbonyl]amino}-9H-purin-9-yl)propan-2-yl]oxy}methyl)({[(propan-2-yloxy)carbonyl]oxy}methoxy)phosphinic acid
• IUPAC传统名: {[(2R)-1-{6-[(isopropoxycarbonyl)amino]purin-9-yl}propan-2-yl]oxy}methyl[(isopropoxycarbonyl)oxy]methoxyphosphinic acid
• 别名: (8R)-9-(6-Isopropylaminocarbamate-9H-purin-9-yl)-5-hydroxy-8-methyl-2,4,7-trioxa-5-phosphanonanoic Acid 1-Methylethyl Ester 5-Oxide; Mono-POC Tenofovir 6-Isopropyl Carbamate(Mixture of Diastereomers)

登记号

• CAS号: 1244022-56-7
• PubChem SID: 164230678
• PubChem CID: 71750819

理论计算性质

• Acid pKa: 1.06496
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -0.06522492
• LogD (pH = 7.4): -0.06284024
• Log P: -0.19754921
• 摩尔折射率: 114.0152 cm^3
• 极化性: 44.88042 Å^3
• 极化表面积: 173.22 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: >230°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - M567010

Tenofovir (T018500) impurity.