Binary CxNy organic compounds are impact-sensitive and possess explosive properties due to the high nitrogen content. The performance of nitrogen-rich compounds is attributed to the high heat of formation. Moreover, the main combustion product of such nitrogen-rich compounds is non toxic nitrogen gas rather than the CO2 from oxidation of a carbon backbone as in traditionally used explosives (TNT, RDX). Hence, nitrogen-rich compounds are currently the most promising candidates for the next-generation “green” explosives. To the best of our knowledge, purine and its homologue - pyrimido[5,4 d]pyrimidine have not been used in the synthesis of energetic materials before. However, the nitrogen-rich backbone presents excellent features for application such as high energy density materials. Recently, we have designed an approach towards binary C6N16 compound, triazidopurine, and their solvates. Also, energetic properties of these compounds have been tested.