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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-nitrophenyl)methylthio]purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-1,3-dimethyl-8-[(4-nitrobenzyl)thio]xanthine Formula: C21H18ClN5O4S MolecularWeight: 471.91672

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H18ClN5O4S/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-3-7-15(22)8-4-13)20(23-18)32-12-14-5-9-16(10-6-14)27(30)31/h3-10H,11-12H2,1-2H3