7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(4-methylphenyl)carbonylpiperazin-1-yl]purine-2,6-dione

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(4-methylphenyl)carbonylpiperazin-1-yl]purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)-oxomethyl]-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-(4-p-toluoylpiperazino)xanthine Formula: C26H27BrN6O3 MolecularWeight: 551.43498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=C(N3CC5=CC=C(C=C5)Br)C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=C(N3CC5=CC=C(C=C5)Br)C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C26H27BrN6O3/c1-17-4-8-19(9-5-17)23(34)31-12-14-32(15-13-31)25-28-22-21(24(35)30(3)26(36)29(22)2)33(25)16-18-6-10-20(27)11-7-18/h4-11H,12-16H2,1-3H3