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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5C)C(=O)NC(=O)N4C

InChI

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