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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(m-tolylmethyl)-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-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(=CC=C1)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

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

InChI

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