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

Systemtic Name: 3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-isopentylpiperazin-4-ium-1-yl)-3-methyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-[4-(3-methylbutyl)-1-piperazin-4-iumyl]-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-isoamylpiperazin-4-ium-1-yl)-3-methyl-7-(4-methylbenzyl)xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H32N6O2/c1-16(2)9-10-27-11-13-28(14-12-27)22-24-20-19(21(30)25-23(31)26(20)4)29(22)15-18-7-5-17(3)6-8-18/h5-8,16H,9-15H2,1-4H3,(H,25,30,31)/p+1