Iron, copper, zinc, cadmium, and silver complexes of 1,3-di-[p-tolyl]-2,4-di-[9H-purin-6-yl]-2,4-dichlorocyclodiphosph(V)azane, H2L ligand were performed and characterized using spectroscopic and analytical techniques. The 1:2(L:M) complex structures of such complexes were revealed by spectroscopic analysis. The spectroscopic findings also suggested an octahedral structure for all complexes except for the tetrahedral silver complex. The ligand was coordinated to metal ions through exocyclic-NH and pyrimidine-N. Furthermore, computational studies of the H2L ligand were performed by the DFT/B3LYP methodology in which the ligand was improved. HOMO and LUMO energy values, chemical hardness, electronegativity, softness, and other parameters were calculated. The antitumor activity of all produced compounds was studied versus, human being breast carcinoma and human being colorectal carcinoma cell lines (MCF-7 & HCT-116). Additionally, antibacterial, and antifungal activity were also investigated.