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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CC(C)C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CC(C)C)C(=O)NC(=O)N4C

InChI

InChI=1S/C22H30N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-8-6-5-7-16(17)3/h5-8,15H,9-14H2,1-4H3,(H,24,29,30)/p+1