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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-[(2-chlorophenyl)methylthio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-[(2-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 8-[(2-chlorobenzyl)thio]-7-[(E)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C17H16Cl2N4O2S MolecularWeight: 411.30554

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC3=CC=CC=C3Cl)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCC3=CC=CC=C3Cl)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C17H16Cl2N4O2S/c1-10(18)7-8-23-13-14(22(2)16(25)21-15(13)24)20-17(23)26-9-11-5-3-4-6-12(11)19/h3-7H,8-9H2,1-2H3,(H,21,24,25)/b10-7+