STRUTURE OF DISODIUM DEOXYURIDINE 5'-PHOSPHATE PENTAHYDRATE

Article abstract of DOI:10.1107/S0567740880007844

Disodium deoxyuridine 5'-phosphate pentahydrate, Na2(C9H11N2O8P)*5H2O, C9H11N2O8P^2-*2Na⁺*5H2O, crystallizes in the monoclinic space group P2₁ with a = 7.250(4), b = 35.45(2), c = 7.132(4) Angstroem, β = 102.2(4) deg, Z = 4.The Cu Kα intensity data were collected photographically and estimated visually.The structure was obtained by the minimum-function method and difference syntheses and refined to an R of 0.089.In both molecules the uracil base has an anti conformation (χ = 57.1 and 59.9 deg) with respect to the sugar.The deoxyribose moiety of molecule B shows a typical C(1')-exo puckering, with C(1') displaced by 0.52 Angstroem from the best plane.The furanose ring conformation of molecule A can be described as C(2')-endo,C(1')-exo.Both the molecules have an unusual trans-gauche conformation about the exo-cyclic C(4')-C(5') bond with (φ_OO = 171.1, 172.2 deg; φ_OC = -64.7, -65.9 deg).