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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29FN6O2/c1-3-4-7-10-27-11-13-28(14-12-27)21-24-19-18(20(30)25-22(31)26(19)2)29(21)15-16-8-5-6-9-17(16)23/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,25,30,31)/p+1