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

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-1-yl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-nitrobenzyl)-8-piperazino-xanthine Formula: C18H21N7O4 MolecularWeight: 399.40384

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H21N7O4/c1-21-15-14(16(26)22(2)18(21)27)24(17(20-15)23-9-7-19-8-10-23)11-12-3-5-13(6-4-12)25(28)29/h3-6,19H,7-11H2,1-2H3