[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(ethoxy)phosphoryl)oxy]methyl 2,2-dimethylpropanoate

• ChemBase编号: 174769
• 分子式: C16H26N5O6P
• 平均质量: 415.381301
• 单一同位素质量: 415.16207021
• SMILES: c1(ncnc2c1ncn2CCOCP(=O)(OCC)OCOC(=O)C(C)(C)C)N
• Canonical SMILES: CCOP(=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C16H26N5O6P/c1-5-26-28(23,27-10-25-15(22)16(2,3)4)11-24-7-6-21-9-20-12-13(17)18-8-19-14(12)21/h8-9H,5-7,10-11H2,1-4H3,(H2,17,18,19)
• InChIKey: NOZLVTCICOSPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(ethoxy)phosphoryl)oxy]methyl 2,2-dimethylpropanoate
• IUPAC传统名: ({[2-(6-aminopurin-9-yl)ethoxy]methyl(ethoxy)phosphoryl}oxy)methyl 2,2-dimethylpropanoate
• 别名: Mono(pivaloyloxymethyl) Ethyl Adefovir; 2,2-Dimethylpropanoic Acid [[[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]ethoxyphosphinyl]oxy]methyl ester; Mono-POM Ethyl Adefovir

登记号

• CAS号: 142341-04-6
• PubChem SID: 164230679
• PubChem CID: 10319663

理论计算性质

• Acid pKa: 18.58806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5078375
• LogD (pH = 7.4): 1.6570752
• Log P: 1.6593595
• 摩尔折射率: 100.7851 cm^3
• 极化性: 39.82097 Å^3
• 极化表面积: 140.68 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M567050

An analogue of the antiviral drug Adefovir (A247500) with a mono-POM ester protecting group.

参考文献

• Starrett, J.E. et al.: J. Med. Chem., 37, 1857 (1994)