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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 NÃ¢Â†Â’O functionality in these products significantly changes the electron density in the purine skeleton and consequently, the determination of the 1H- and 13C-NMR spectra of these simple compounds is somewhat troublesome. The use of the ACD/Labs software package for this purpose is discussed

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