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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

Isomeric SMILES

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

InChI

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