8-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(3-fluorophenyl)methylthio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(3-fluorobenzyl)thio]-1,3-dimethyl-xanthine Formula: C21H19FN4O2S MolecularWeight: 410.464563

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC(=CC=C3)F)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC(=CC=C3)F)CC4=CC=CC=C4

InChI

InChI=1S/C21H19FN4O2S/c1-24-18-17(19(27)25(2)21(24)28)26(12-14-7-4-3-5-8-14)20(23-18)29-13-15-9-6-10-16(22)11-15/h3-11H,12-13H2,1-2H3