Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N′-(2′,3′-dideoxy-3′-thiacytidine)form

• 作 者: Chang Zhang (1) Ying Xue (2
• 机 构: 1.CollegeofChemistryandEnvironmentProtectionEngineering,2.CollegeofChemistry
• 出 处: 中国科学：化学英文版
• 发表日期: 2008年10期
• 关键词: N N-dimethyl-N′-(2′ 3′-dideoxy-3′-thiacytidine)formamidine hydrolysis solvent ef
• 基金项目: the National Natural Science Foundation of China (Grant Nos. 20473055 and 20773089),the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry (Grant No. 2

The hydrolysis mechanisms of N,N-dimethyl-N′-(2′,3′-dideoxy-3′-thiacytidine)formamidine (FA-3TC) in the gas phase and in aqueous solution were studied by use of the density functional theory B3LYP/6-31+G(d, p) method. Two possible reaction pathways in the