2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-ol

• ChemBase编号: 159437
• 分子式: C8H11N5O3
• 平均质量: 225.20464
• 单一同位素质量: 225.08618924
• SMILES: n1c(nc2c(c1O)ncn2COCCO)N
• Canonical SMILES: OCCOCn1cnc2c1nc(N)nc2O
• InChI: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
• InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-ol
• IUPAC传统名: 2-amino-9-[(2-hydroxyethoxy)methyl]purin-6-ol
• 别名: 2-Amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one; 9-[(2-Hydroxyethoxy)methyl]guanine; Acycloguanosine; Acicloftal; Cargosil; Gerpevir; Herpevir; Zovirax; Zyclir; Acyclovir

登记号

• CAS号: 59277-89-3
• PubChem SID: 162253572
• PubChem CID: 2022

理论计算性质

• Acid pKa: 11.583661
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.55910313
• LogD (pH = 7.4): -0.5591207
• Log P: -0.5590925
• 摩尔折射率: 55.5682 cm^3
• 极化性: 20.915855 Å^3
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetic Acid; DMF; DMSO
• 外观: White Solid
• 熔点: 253-255°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A192400

Orally active acyclic nucleoside with inhibitory activity towards several herpes viruses. Antiviral.

参考文献

• Collins, P., et al.: J. Antimicrob. Chemother., 5, 431 (1979)
• Matsumoto, H., et al.: Chem. Pharm. Bull., 36, 1153 (1979)
• Whitley, R.J., et al.: N. Engl. J. Med., 327, 782 (1979)