7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H32N6O2/c1-15(2)13-27-8-10-28(11-9-27)22-24-20-19(21(30)25-23(31)26(20)5)29(22)14-18-12-16(3)6-7-17(18)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,25,30,31)/p+1