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

Systemtic Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(2-fluorophenyl)-1-piperazin-1-iumyl]methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-xanthine Formula: C24H34FN6O2+ MolecularWeight: 457.564163

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

InChI

InChI=1S/C24H33FN6O2/c1-4-5-6-9-12-31-20(26-22-21(31)23(32)28(3)24(33)27(22)2)17-29-13-15-30(16-14-29)19-11-8-7-10-18(19)25/h7-8,10-11H,4-6,9,12-17H2,1-3H3/p+1