Design, Synthesis and Crystal Structure of the Antitumor Agent N1-(2-(4-Methoxy-2-nitrophenoxy)-2-dimethyl acyloxymethyl)-5-fluorouracil

摘要

A series of novel 5-fluorouracil derivatives were designed and synthesized,and the compound N1-(2-(4-Methoxy-2-nitrophenoxy)-2-dimethyl acyloxymethyl)-5-fluorouracil (C16H16FN3Os,Mr =397.32) was structurally characterized by 1H-NMR,13C-NMR,ESI-MS and single-crystal X-ray diffraction.The compound crystallizes in triclinic,space group Pī with a =5.6725(7),b =8.7443(19),c =18.116(3) A,a =98.226(17),β =96.247(12),y =94.318(14)°,V=880.3(3) A3,Z =2,T =294.12(10) K,μ(MoKa) =0.128 mm-1,Dc =1.499 g/cm3,F(000) =412 and GOOF =1.105.5175 reflections were measured (6.868≤ 2θ≤ 52.042°),and 3416 were unique (Rint =0.0272,Rsigma =0.0579) and used in all calculations.The final R=0.0551 (I ＞ 2σ(I)) and wR=0.1288 (all data).The structure of the crystal was stabilized by hydrogen bonds and the antitumor activity of the compound was analyzed by MTT assay.