{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid

• ChemBase编号: 70766
• 分子式: C8H12N5O4P
• 平均质量: 273.185741
• 单一同位素质量: 273.06269052
• SMILES: C(OCCn1cnc2c1ncnc2N)P(=O)(O)O
• Canonical SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(O)O
• InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
• InChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid
• IUPAC传统名: adefovir
• 别名: ((2-(6-Amino-9H-purin-9-yl)ethoxy)-methyl)phosphonic acid; ((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid; P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic Acid; 9-(2-Phosphonylmethoxyethyl)adenine; [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosponic Acid; GS 0393; PMEA; Adefovir

登记号

• CAS号: 106941-25-7
• MDL号: MFCD00866943
• PubChem SID: 162036477
• PubChem CID: 60172

理论计算性质

• Acid pKa: 1.3507211
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.9661891
• LogD (pH = 7.4): -3.959527
• Log P: -4.539991
• 摩尔折射率: 63.1162 cm^3
• 极化性: 23.904772 Å^3
• 极化表面积: 136.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Hot Water
• 外观: Pale Brown Solid
• 熔点: >250°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A247500

Used as an antiviral.

参考文献

• Cundy, K.C., et al.: Antimicrob. Ag. Chemother., 39, 2401 (1995)
• Naesens, L. et al.: Antiviral Chem. Chemother., 8, 1 (1995)
• Kahn, J., et al.: J. Am. Med. Assoc., 282, 2305 (1995)