7-[(4-chlorophenyl)methyl]-8-[(3-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(4-chlorophenyl)methyl]-8-[(3-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-8-[(3-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-8-[(3-methoxyphenyl)methylthio]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[(3-methoxyphenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-8-(m-anisylthio)-1,3-dimethyl-xanthine Formula: C22H21ClN4O3S MolecularWeight: 456.94514

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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)OC)CC4=CC=C(C=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H21ClN4O3S/c1-25-19-18(20(28)26(2)22(25)29)27(12-14-7-9-16(23)10-8-14)21(24-19)31-13-15-5-4-6-17(11-15)30-3/h4-11H,12-13H2,1-3H3