Pesnot Thomas, Hughes David L, Wagner Gerd K
School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich NR4 7TJ, England.
Acta Crystallogr C. 2008 Feb;64(Pt 2):o44-6. doi: 10.1107/S0108270107064177. Epub 2008 Jan 12.
In the title compound, C(15)H(16)N(2)O(6).approximately 3H(2)O, the substituted uracil ring is oriented in the anti position relative to the ribose ring, and the phenyl and uracil rings are oriented in a noncoplanar fashion. The furanose ring adopts a conformation close to 3'-endo, in contrast to the furanose conformation seen in the crystal structure of the synthetic precursor 5-bromouridine, which is close to 2'-endo. The molecule is involved in an extensive hydrogen-bonding network with several water molecules, some of which are disordered.
在标题化合物C₁₅H₁₆N₂O₆·约3H₂O中，取代的尿嘧啶环相对于核糖环呈反式取向，且苯基环和尿嘧啶环呈非共面取向。呋喃糖环采取接近3'-内型的构象，这与合成前体5-溴尿苷晶体结构中所见的呋喃糖构象（接近2'-内型）不同。该分子与几个水分子形成广泛的氢键网络，其中一些水分子是无序的。
