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

Systemtic Name: 3-methyl-7-(3-methylbut-2-enyl)-1-[(2-nitrophenyl)methyl]-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-(3-methylbut-2-enyl)-1-[(2-nitrophenyl)methyl]-8-piperazin-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbut-2-enyl)-1-[(2-nitrophenyl)methyl]-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbut-2-enyl)-1-[(2-nitrophenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbut-2-enyl)-1-(2-nitrobenzyl)-8-piperazino-xanthine Formula: C22H27N7O4 MolecularWeight: 453.49428

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4[N+](=O)[O-])C)C

Isomeric SMILES

CC(=CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4[N+](=O)[O-])C)C

InChI

InChI=1S/C22H27N7O4/c1-15(2)8-11-27-18-19(24-21(27)26-12-9-23-10-13-26)25(3)22(31)28(20(18)30)14-16-6-4-5-7-17(16)29(32)33/h4-8,23H,9-14H2,1-3H3