7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-3-methyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-3-methyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C24H25ClFN6O2+ MolecularWeight: 483.945703

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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=CC=C4)CC5=C(C=CC=C5Cl)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=C(C=CC=C5Cl)F

InChI

InChI=1S/C24H24ClFN6O2/c1-29-22-21(23(33)28-24(29)34)32(14-17-18(25)8-5-9-19(17)26)20(27-22)15-30-10-12-31(13-11-30)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,28,33,34)/p+1