Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridinemonophosphate in water. Spectral parameters (1H and 13C chemical shifts and 1H-1H, 13C-1H, 31P-13C and 31P-1H spin-spin coupling constants) have been carefully obtained experimentally and calculated using DFTmethods including the solvent effect and the conformational flexibility of the solute. This study confirms that the 1H and 13C spectra of polar, flexible molecules in aqueous solution can be predicted with a high level of accuracy, comparable to that obtained for less complex systems.