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

Systemtic Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione CAS Name: 8-[4-[(4-bromophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 8-[4-(4-bromobenzyl)piperazin-4-ium-1-yl]-3-methyl-7-propyl-xanthine Formula: C20H26BrN6O2+ MolecularWeight: 462.36344

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H25BrN6O2/c1-3-8-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-11-9-25(10-12-26)13-14-4-6-15(21)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)/p+1