7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C18H22BrN6O2+ MolecularWeight: 434.31028

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)/p+1