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

Systemtic Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-xanthine Formula: C26H30FN6O2+ MolecularWeight: 477.553803

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCC5=CC=CC=C5

InChI

InChI=1S/C26H29FN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(13-12-19-6-4-3-5-7-19)22(28-24)18-31-14-16-32(17-15-31)21-10-8-20(27)9-11-21/h3-11H,12-18H2,1-2H3/p+1