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

Systemtic Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-pentyl-purine-2,6-dione CAS Name: 8-[[4-(2-fluorophenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C23H32FN6O2+ MolecularWeight: 443.537583

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

InChI

InChI=1S/C23H31FN6O2/c1-4-5-8-11-30-19(25-21-20(30)22(31)27(3)23(32)26(21)2)16-28-12-14-29(15-13-28)18-10-7-6-9-17(18)24/h6-7,9-10H,4-5,8,11-16H2,1-3H3/p+1