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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-[4-(p-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-[(4-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-[4-(4-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC(=C5)C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC(=C5)C)C(=O)NC(=O)N4C

InChI

InChI=1S/C26H30N6O2/c1-18-7-9-20(10-8-18)16-30-11-13-31(14-12-30)25-27-23-22(24(33)28-26(34)29(23)3)32(25)17-21-6-4-5-19(2)15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,33,34)/p+1