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

Systemtic Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3,7-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3,7-dimethyl-1-(4-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=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CC[NH+](CC4)C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CC[NH+](CC4)C)N(C2=O)C

InChI

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