9(R)-6(R)-hydroxymethyl-1-oxa-4-thiacyclohexan-2-ylhypoxanthine-water (4/3), a nucleoside analogue

摘要

The title compound, 9(R)-[6(R)-hydroxymethyl-1-oxa-4-thiacyclohexan-2-yl]-1,9-dihydro-6H-purin-6-one-water (4/3), C10H12N4O3S-0.75H2O, crystallizes in the triclinic space group P1 with four molecules in the asymmetric unit and 0.75 waters of hydration per molecule. The structure was refined to an R value of 0.072 for 3382 observed reflections. The four crystallographically independent molecules are designated A, B, C and D. All four oxathiane rings adopt the chair conformation and the purine bases are in an anti orientation with respect to the sugar moieties. Molecules A and D and molecules C and B are base paired by a single hydrogen bond of the type N-H...N. These base pairs are again hydrogen bonded to their translated pairs in the direction of a cell diagonal.