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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

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