An Attempt to Assign the NMR Spectra in 7-Methyl- and 7-Benzyl-substituted 7H-Purine 1-Oxides Using the ACD/Labs Software Package

Commercially available 4-nitroimidazole can be transformed in a few simple steps into 4-aminoimidazoyl-5-carboximes, from which the respective purine mono-1-oxides may be synthesized. The N→O functionality in these products significantly changes the electron density in the purine skeleton and consequently, the determination of the (1)H- and (13)C-NMR spectra of these simple compounds is somewhat troublesome. The use of the ACD/Labs software package for this purpose is discussed.