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

Systemtic Name: 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(2-fluorophenyl)methyl]-8-(4-isopentylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2-fluorobenzyl)-8-(4-isoamylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C22H30FN6O2+ MolecularWeight: 429.511003

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4F)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4F)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H29FN6O2/c1-15(2)8-9-27-10-12-28(13-11-27)21-24-19-18(20(30)25-22(31)26(19)3)29(21)14-16-6-4-5-7-17(16)23/h4-7,15H,8-14H2,1-3H3,(H,25,30,31)/p+1