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

Systemtic Name: 8-[(3-bromophenyl)methylsulfanyl]-7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[(3-bromophenyl)methylsulfanyl]-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 8-[(3-bromophenyl)methylthio]-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(3-bromophenyl)methylsulfanyl]-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-[(3-bromobenzyl)thio]-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C17H16BrClN4O2S MolecularWeight: 455.75654

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16BrClN4O2S/c1-10(19)6-7-23-13-14(22(2)16(25)21-15(13)24)20-17(23)26-9-11-4-3-5-12(18)8-11/h3-6,8H,7,9H2,1-2H3,(H,21,24,25)/b10-6-