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

Systemtic Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-[4-(2-pyridin-1-iumyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-3,7-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazino)xanthine Formula: C23H25BrN7O2+ MolecularWeight: 511.3943

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=[NH+]4)N(C(=O)N(C2=O)CC5=CC(=CC=C5)Br)C

Isomeric SMILES

CN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=[NH+]4)N(C(=O)N(C2=O)CC5=CC(=CC=C5)Br)C

InChI

InChI=1S/C23H24BrN7O2/c1-27-19-20(26-22(27)30-12-10-29(11-13-30)18-8-3-4-9-25-18)28(2)23(33)31(21(19)32)15-16-6-5-7-17(24)14-16/h3-9,14H,10-13,15H2,1-2H3/p+1