phenyl 4-[6-[(4-methylphenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate

Systemtic Name: phenyl 4-[6-[(4-methylphenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate Openeye Name: phenyl 4-[9-[(4-nitrophenyl)methyl]-6-(p-tolylmethylamino)purin-2-yl]piperazine-1-carboxylate CAS Name: 4-[6-[(4-methylphenyl)methylamino]-9-[(4-nitrophenyl)methyl]-2-purinyl]-1-piperazinecarboxylic acid phenyl ester IUPAC Name: phenyl 4-[6-[(4-methylphenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-[(4-methylbenzyl)amino]-9-(4-nitrobenzyl)purin-2-yl]piperazine-1-carboxylic acid phenyl ester Formula: C31H30N8O4 MolecularWeight: 578.6211

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=NC(=NC3=C2N=CN3CC4=CC=C(C=C4)[N+](=O)[O-])N5CCN(CC5)C(=O)OC6=CC=CC=C6

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=NC(=NC3=C2N=CN3CC4=CC=C(C=C4)[N+](=O)[O-])N5CCN(CC5)C(=O)OC6=CC=CC=C6

InChI

InChI=1S/C31H30N8O4/c1-22-7-9-23(10-8-22)19-32-28-27-29(38(21-33-27)20-24-11-13-25(14-12-24)39(41)42)35-30(34-28)36-15-17-37(18-16-36)31(40)43-26-5-3-2-4-6-26/h2-14,21H,15-20H2,1H3,(H,32,34,35)