diethyl {[2-(6-amino-9H-purin-9-yl)(2H4)ethoxy]methyl}phosphonate

• ChemBase编号: 160463
• 分子式: C12H20N5O4P
• 平均质量: 329.292061
• 单一同位素质量: 329.12529078
• SMILES: c1(ncnc2c1ncn2CCOCP(=O)(OCC)OCC)N
• Canonical SMILES: CCOP(=O)(OCC)COCCn1cnc2c1ncnc2N
• InChI: InChI=1S/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
• InChIKey: SACBMARVYGBCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[2-(6-amino-9H-purin-9-yl)(^2H₄)ethoxy]methyl}phosphonate
• IUPAC传统名: diethyl [2-(6-aminopurin-9-yl)(^2H₄)ethoxy]methylphosphonate
• 别名: P-[[2-(6-Amino-9H-purin-9-yl)ethoxy-d4]methyl]phosphonic Acid Diethyl Ester; [[2-(6-Amino-9H-purin-9-yl)ethoxy-d4]methyl]phosphonic Acid Diethyl Ester; Adefovir-d4 Diethyl Ester

登记号

• PubChem SID: 162254598
• PubChem CID: 46780356

理论计算性质

• Acid pKa: 18.58806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.108716056
• LogD (pH = 7.4): 0.25795364
• Log P: 0.26023793
• 摩尔折射率: 81.578 cm^3
• 极化性: 31.71566 Å^3
• 极化表面积: 114.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 130-132°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A628917

A labelled phosphonate ester of Adefovir, as an antiviral agent.

参考文献

• Pompon., et al.: Biochem. Pharm., 43, 1769 (1992)
• Lefebvre., et al.: J. Med. Chem., 38, 3941 (1992)