:Xanthine oxidase, one of the molybdneum enzyme families, catalytic hypoxanthine to xanthine, then from xanthine to uric acid. It has been observed that the purine type inhibitors can enter into the substrate binding pocket in the upside orientation or upside down orientation based on the X-ray protein structures. The metabolites of FYX051 inhibitor has been characterized and found out that three intermediates with different hydroxylation position at C=N of a heterocycle ring during 72 hours incubation. The identified one/two/three hydroxy metabolites indicate the different orientations have been employed during the inhibitor entering/exiting substrate binding pocket. How the key amino acids interact with these metabolites with different orientation are not investigated. Here, the two steps synthesis of FYX051 analogs with different heteroatoms in the middle ring has been proposed and the thermal properties and IR spectrum of the 1, 4-diketone has been calculated with density function and will be discussed.

Quantum calcuations of thermal properties of 1,4-dikeone and its infrared spectrum

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