Carcinogenic alkylation of nucleic acid bases. Structure and conformation of O4-ethyl-2'-deoxythymidine in the solid state and in solution

GI Birnbaum, KL Sadana, WJP Blonski…

Index: Birnbaum, George I.; Sadana, Krishan L.; Blonski, Wayne J. P.; Hruska, Frank E. Journal of the American Chemical Society, 1986 , vol. 108, # 7 p. 1671 - 1675

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Citation Number: 16

Abstract

Abstract: O '-Ethyl-2'-deoxyth midine (e4dT) crystallizes in the monoclinic space group P2,, and the cell dimensions are a= 5.079 (1) A, 1,= 15.054 (1) x, c= 8.467 (1) A,@= 94.07 (1)'. X- ray intensity data were measured with a diffractometer, and the structure was solved by direct methods. Least-squares refinement, which included all hydrogen atoms, converged at R= 0.030 for 1365 observed reflections. The 0-ethyl group is coplanar with the pyrimidine ...