Conformational features of acyclonucleosides: structure of acyclovir, an antiherpes agent

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Abstract
Crystals of acyclovir belong to the space group P21/n, and the cell dimensions are .alpha. = 25.459(1), b = 11.282(1), c = 10.768(1) .ANG., .beta. = 95.16(1).degree.. Intensity data were measured on a diffractometer and the structure was determined by direct methods. The asymmetric unit contained 3 independent molecules of acyclovir and 2 molecules of water. Least-squares refinement, which included all hydrogen atoms, converged at R = 0.053 for 3970 observed reflections. In 2 of the molecules the side chain is partially folded, while in the 3rd one it is fully extended. The glycosidic torsion angles are in the range 91.4-104.3.degree.. The conformational features are compared with those in other known acyclonucleosides. They are also examined in relation to the behavior of acyclonucleosides and acyclonucleotides in various enzymatic systems, including those related to antiviral activities.

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