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

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-pyridin-1-iumyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-1-ium-2-ylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-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(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C4=CC=CC=[NH+]4)CC5=CC(=CC=C5)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C4=CC=CC=[NH+]4)CC5=CC(=CC=C5)Br

InChI

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