9(R)-[6(R)-Hydroxy­methyl-1-oxa-4-thia­cyclo­hexan-2-yl]hypoxanthine-water (4/3), a nucleoside analogue

• Published in: Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2001-05, Vol.57 (5), p.560-561
• Main Authors: Mazumder, G., De, M., Mazumder, S. K., Mukhopadhyay, A., Das, A. K., Van Aerschot, A.
• Format: Article
• Language: English
• Subjects: Antiviral Agents - chemistry; Condensed matter: structure, mechanical and thermal properties; Crystallography, X-Ray; Exact sciences and technology; Heterocyclic compounds; Hypoxanthine - chemistry; Hypoxanthines; Molecular Structure; Nucleosides - chemistry; Organic compounds; Physics; Purine Nucleosides - chemistry; Structure of solids and liquids; crystallography; Structure of specific crystalline solids
• ISSN: 0108-2701; 1600-5759
• DOI: 10.1107/S0108270100010799

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—H⃛N. These base pairs are again hydrogen bonded to their translated pairs in the direction of a cell diagonal.