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Thymidine 3',5'-diphosphoric acid derived cations and radicals: ab initio study
Pogban Toure1, Ferdinand Villena, Gagik G Melikyan
1Department of Chemistry, California State University-Northridge, Northridge, CA 91330, USA.
Organic Letters
|November 9, 2002
Abstract:
The relative stabilities of thymidine-3',5'-diphosphoric acid (1) derived isomeric cations and radicals were calculated and key geometric parameters were thoroughly analyzed. The most probable sites of a hydride-ion (1', 2', 5-Me) and H-atom (4', 5', 5-Me) abstraction were identified, thus allowing prediction of the regioselectivity of potential damage to the deoxyribose ring and thymine moiety caused by carcinogenic agents of electrophilic and radical nature. [structure: see text]