7-[(E)-but-2-enyl]-8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(E)-but-2-enyl]-8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-[(4-chlorophenyl)methylthio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-[(4-chlorobenzyl)thio]-3-methyl-xanthine Formula: C17H17ClN4O2S MolecularWeight: 376.86048

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H17ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h3-8H,9-10H2,1-2H3,(H,20,23,24)/b4-3+