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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-decylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-decylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-(decylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-decylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-(decylthio)-3-methyl-xanthine Formula: C20H31ClN4O2S MolecularWeight: 427.00374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCSC1=NC2=C(N1CC=C(C)Cl)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCSC1=NC2=C(N1C/C=C(\C)/Cl)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H31ClN4O2S/c1-4-5-6-7-8-9-10-11-14-28-20-22-17-16(25(20)13-12-15(2)21)18(26)23-19(27)24(17)3/h12H,4-11,13-14H2,1-3H3,(H,23,26,27)/b15-12+