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

Systemtic Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazin-4-iumyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N6O2/c1-4-5-9-26-10-12-27(13-11-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)15-17-8-6-7-16(2)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3,(H,24,29,30)/p+1