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

Systemtic Name: 1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[4-(p-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-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(=O)N(C(=O)N4C)C

Isomeric SMILES

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

InChI

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