5–Fluorouracil: Computational Studies of Tautomers and NMR Properties

Abstract

Chemical computations were performed to investigate stabilities and properties for tautomers of 5–fluorouracil (5FU). In addition to optimized properties, nuclear magnetic resonance (NMR) parameters were calculated for all atoms of the stabilized structures. Di–keto form of 5FU is the most stable structure and keto–enol and di–enol structural forms are tautomeric structures. According to the results, the polar and non-polar solvents media and tautomeric forms are both important in characterizing 5FU structures.