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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-methylbenzyl)-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H26N6O2/c1-14-6-5-7-15(12-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-10-8-22(2)9-11-25/h5-7,12H,8-11,13H2,1-4H3/p+1