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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(4-phenethyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-(4-phenethylpiperazin-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)CN2C3=C(N=C2N4CC[NH+](CC4)CCC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H30N6O2/c1-19-8-10-21(11-9-19)18-32-22-23(29(2)26(34)28-24(22)33)27-25(32)31-16-14-30(15-17-31)13-12-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)/p+1