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

Systemtic Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(4-bromophenyl)methyl]-1-piperazin-4-iumyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-[4-(4-bromobenzyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-xanthine Formula: C20H26BrN6O3+ MolecularWeight: 478.36284

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)CCOC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)CCOC

InChI

InChI=1S/C20H25BrN6O3/c1-24-17-16(18(28)23-20(24)29)27(11-12-30-2)19(22-17)26-9-7-25(8-10-26)13-14-3-5-15(21)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,28,29)/p+1