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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-[4-(3-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)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC(=C5)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC(=C5)C)N(C(=O)NC3=O)C

InChI

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