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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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