The geometries and energetics of complexes of Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations with different possible uric acid anions ( urate) were studied. The complexes were optimized at the B3LYP level and the 6-311++G(d,p) basis set. Complexes of urate with Mg2+, and Ca2+ metal cations were also optimized at the MP2/6-31+G(d) level. Single point energy calculations were performed at the MP2/6-311++G(d,p) level. The interactions of the metal cations at different nucleophilic sites of various possible urate were considered. It was revealed that metal cations would interact with urate in a bicoordinate manner. In the gas phase, the most preferred position for the interaction of Li+, Na+, and K+ cations is between the N-3 and O-2 sites, while all divalent cations Be2+, Mg2+, and Ca2+ prefer binding between the N-7 and O-6 sites of the corresponding urate. The influence of aqueous solvent on the relative stability of different complexes has been examined using the Tomasi's polarized continuum model. The basis set superposition error (BSSE) corrected interaction energy was also computed for complexes. The AIM theory has been applied to analyze the properties of the bond critical points (electron densities and their Laplacians) involved in the coordination between urate and the metal cations. It was revealed that aqueous solvation would have significant effect on the relative stability of complexes obtained by the interaction of urate with Mg2+ and Ca2+ cations. Consequently, several complexes were found to exist in the water solution. The effect of metal cations on different NH and CO stretching vibrational modes of uric acid has also been discussed.