1,3-dimethyl-8-[3-[(4-nitrophenyl)methyl]piperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[3-[(4-nitrophenyl)methyl]piperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[3-[(4-nitrophenyl)methyl]piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[3-[(4-nitrophenyl)methyl]-1-piperazinyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[3-[(4-nitrophenyl)methyl]piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[3-(4-nitrobenzyl)piperazino]xanthine Formula: C25H27N7O4 MolecularWeight: 489.52638

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5

InChI

InChI=1S/C25H27N7O4/c1-28-22-21(23(33)29(2)25(28)34)31(15-18-6-4-3-5-7-18)24(27-22)30-13-12-26-19(16-30)14-17-8-10-20(11-9-17)32(35)36/h3-11,19,26H,12-16H2,1-2H3