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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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