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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H29FN6O2/c1-30-24-23(25(34)29-26(30)35)33(13-5-8-19-6-3-2-4-7-19)22(28-24)18-31-14-16-32(17-15-31)21-11-9-20(27)10-12-21/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,29,34,35)/p+1