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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(phenethylthio)purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(phenethylthio)xanthine Formula: C18H19ClN4O2S MolecularWeight: 390.88706

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-12(19)8-10-23-14-15(22(2)17(25)21-16(14)24)20-18(23)26-11-9-13-6-4-3-5-7-13/h3-8H,9-11H2,1-2H3,(H,21,24,25)/b12-8+