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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H32N6O2/c1-4-5-6-10-27-11-13-28(14-12-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)16-18-9-7-8-17(2)15-18/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,25,30,31)/p+1