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

Systemtic Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazin-4-iumyl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-(2-fluorobenzyl)-3-methyl-xanthine Formula: C21H28FN6O2+ MolecularWeight: 415.484423

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27FN6O2/c1-3-4-9-26-10-12-27(13-11-26)20-23-18-17(19(29)24-21(30)25(18)2)28(20)14-15-7-5-6-8-16(15)22/h5-8H,3-4,9-14H2,1-2H3,(H,24,29,30)/p+1