1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 106043
• 分子式: C8H12N4O5
• 平均质量: 244.20468
• 单一同位素质量: 244.0807695
• SMILES: NC(=O)c1nn(cn1)C1OC(CO)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc(n1)C(=O)N
• InChI: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)
• InChIKey: IWUCXVSUMQZMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: ribavirin; @ribavirin
• 别名: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide; 1-β-D-Ribofuranosyl-1,2,4-triazole-3-caroxamide; RIBAVIRIN

登记号

• CAS号: 36791-04-5
• MDL号: MFCD01544655
• PubChem SID: 162087271
• PubChem CID: 5064

理论计算性质

• Acid pKa: 11.878701
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.7682977
• LogD (pH = 7.4): -2.7683082
• Log P: -2.7682974
• 摩尔折射率: 64.5744 cm^3
• 极化性: 20.505037 Å^3
• 极化表面积: 143.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 173°C
• 疏水性(logP): -2.849

安全信息

• 保存条件: 2-8°C
• RTECS编号: XZ4250000

产品相关信息

• 纯度: 95%

详细说明

MP Biomedicals - 02196066

A general antiviral reported to be active against RSV, HIV, HCV, and other infectious agents. Its metabolite, ribavirin-5'-phosphate, inhibits inosine monophosphate (IMP) dehydrogenase.

参考文献

• Honda, Y., et al., Antimicrob. Agents Chemother., 38: 653, (1994).
• Liao, H.J. and Stollar, V.,Antiviral Res., 22: 285, (1993).