7-[(3-chlorophenyl)methyl]-8-[(3-iodanylphenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(3-chlorophenyl)methyl]-8-[(3-iodanylphenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-8-[(3-iodophenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-8-[(3-iodophenyl)methylthio]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-8-[(3-iodophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-8-[(3-iodobenzyl)thio]-1,3-dimethyl-xanthine Formula: C21H18ClIN4O2S MolecularWeight: 552.81569

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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)I)CC4=CC(=CC=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClIN4O2S/c1-25-18-17(19(28)26(2)21(25)29)27(11-13-5-3-7-15(22)9-13)20(24-18)30-12-14-6-4-8-16(23)10-14/h3-10H,11-12H2,1-2H3