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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

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