7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-1,3-dimethyl-8-(2-pyridylmethylsulfanyl)purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-pyridinylmethylthio)purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-1,3-dimethyl-8-(2-pyridylmethylthio)xanthine Formula: C20H17ClFN5O2S MolecularWeight: 445.897683

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=N3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=N3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C20H17ClFN5O2S/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)7-5-8-15(13)22)19(24-17)30-11-12-6-3-4-9-23-12/h3-9H,10-11H2,1-2H3