Theoretical EPR Study of 6-Mercaptopurine

6-Mercaptopurine is important antineoplastics agent and it is used for immuno suppressive and anti inflammatory. Experimental EPR parameters of 6-Mercaptopurine molecules powder were studied in the literature. The aim of this study EPR parameters of 6 Mercaptopurine molecules were calculated with theoretical calculations and define the possible radicals of 6 Mercaptopurine molecules. Firstly the X-ray structure of 6-Mercaptopurine molecules were found in the literature (1). EPR parameters and possible radicals of 6 Mercaptopurine molecules were calculated from this X-ray structure. Possible radicals of gamma-irradiated 6-Mercaptopurine molecules were constituted. EPR parameters of possible radicals were calculated with 1331XP/6-31.1++ G (d,p) basis set in MT methods for 6 Mercaptopurine molecules.