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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

Isomeric SMILES

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4F

InChI

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