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

Systemtic Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(2-fluorobenzyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C25H28FN6O2+ MolecularWeight: 463.527223

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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=CC=C4)CC5=CC=CC=C5F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=CC=CC=C5F

InChI

InChI=1S/C25H27FN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-6-7-11-20(18)26)21(27-23)17-30-12-14-31(15-13-30)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3/p+1