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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C26H31N6O3+ MolecularWeight: 475.56274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C(=NC3=C2C(=O)NC(=O)N3C)C[NH+]4CCN(CC4)C5=CC=C(C=C5)OC

Isomeric SMILES

CC1=CC(=CC=C1)CN2C(=NC3=C2C(=O)NC(=O)N3C)C[NH+]4CCN(CC4)C5=CC=C(C=C5)OC

InChI

InChI=1S/C26H30N6O3/c1-18-5-4-6-19(15-18)16-32-22(27-24-23(32)25(33)28-26(34)29(24)2)17-30-11-13-31(14-12-30)20-7-9-21(35-3)10-8-20/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,33,34)/p+1