(S)-9-(2,3-二羟基丙基)腺嘌呤分子的量子化学计算
Quantum chemical calculation of the (S)-9-(2,3-dihydroxypropyl)adenine molecule.
作者信息
Havlas Z, Hrebabecký H, Beránek J
出版信息
Nucleic Acids Res. 1980 Dec 20;8(24):6233-8. doi: 10.1093/nar/8.24.6233.
Abstract
Quantum chemical calculations of conformational maps of the molecule of a new virostatic agent (S)-9-(2,3-dihydroxypropyl)adenine were performed. The thermodynamically most advantageous conformation I corresponds, for the D-series, to the alpha-ribo configuration, while the following minima, which are close in energy (II,III), correspond to beta-ribo and beta-xylo configurations.
摘要
对一种新型病毒抑制剂（S）-9-（2,3-二羟基丙基）腺嘌呤分子的构象图进行了量子化学计算。对于D系列，热力学上最有利的构象I对应于α-核糖构型，而能量相近的以下极小值（II、III）对应于β-核糖和β-木糖构型。
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