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Nucleic Acids Research, 1980, Vol. 8, No. 24 6233-6238
© 1980

CHEMISTRY

Quantum chemical calculation of the (S)-9-(2,3-dihydroxypropyl)adenine moleculea

Zdenek Havlas, Hubert Hrebabecky and Jirí Beránek

Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences 166 10 Prague 6, Czechoslovakia

Received September 15, 1980. 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 ß-ribo and ß-xylo configurations.


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