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 as high energy density materials. Recently, we have designed an approach towards binary C6N16 compound 2 and triazidopurine (4) and tested their energetic properties.