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

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

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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)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=CC=C1)CN2C(=NC3=C2C(=O)NC(=O)N3C)C[NH+]4CCN(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O2/c1-19-7-6-10-21(15-19)17-32-22(27-24-23(32)25(33)28-26(34)29(24)2)18-31-13-11-30(12-14-31)16-20-8-4-3-5-9-20/h3-10,15H,11-14,16-18H2,1-2H3,(H,28,33,34)/p+1