The structure of 8-thioxoadenosine monohydrate, C10HtaNsOaS. H20 , has been determined. The crystals are monoclinic, space group P2~, with a = 8.758 (1), b = 6.717(1), c = 11.462 (2) A, /] = 95.22(1) °, Z = 2. The structure was refined to R = 0.048. The conformation about C (4')-C (5') is gauche-trans, and the puckering of the ribose is C(2')-endo-C(3')-exo. The molecule exhibits a syn conformation about the glycosyl bond in spite of the absence of an intramolecular O(5')-H... N(3) hydrogen bond. The bases are stacked into columns, overlapping mainly at the S substituents of adjacent molecules. All the donor atoms are involved in hydrogen bonds, while the S atom acts as a hydrogen-bond acceptor.
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