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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-[(E)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-[(E)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-[(E)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C17H17ClN4O2S MolecularWeight: 376.86048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17ClN4O2S/c1-11(18)8-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,20,23,24)/b11-8+