The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials. To explore the thermal stability of title molecules, the heat of formation (HOF), bond dissociation energy (BDE), and bond order of the trigger bond are calculated. To predict the possibility used as high energy density compounds, the detonation pressure (P), detonation velocity (D), explosive heat (Q), and crystal density (ρ) are calculated by using the classical Kamlet-Jacobs (K-J) equation. Based on our calculations, E (D = 8.93 km/s, P = 37.21 GPa) is confirmed as the potential high energy density compound.