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

Systemtic Name: 3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-7-phenethyl-purine-2,6-dione Openeye Name: 8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(2-methylpropyl)-1-piperazin-4-iumyl]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-7-phenethylpurine-2,6-dione Traditional Name: 8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-7-phenethyl-xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H30N6O2/c1-16(2)15-26-11-13-27(14-12-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)10-9-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+1