8-[(2S)-butan-2-yl]sulfanyl-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(2S)-butan-2-yl]sulfanyl-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-3-methyl-8-[(1S)-1-methylpropyl]sulfanyl-purine-2,6-dione CAS Name: 8-[[(2S)-butan-2-yl]thio]-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(2S)-butan-2-yl]sulfanyl-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-3-methyl-8-[[(1S)-1-methylpropyl]thio]xanthine Formula: C14H20N4O2S MolecularWeight: 308.3992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=NC2=C(N1CC=CC)C(=O)NC(=O)N2C

Isomeric SMILES

CC[C@H](C)SC1=NC2=C(N1C/C=C/C)C(=O)NC(=O)N2C

InChI

InChI=1S/C14H20N4O2S/c1-5-7-8-18-10-11(15-14(18)21-9(3)6-2)17(4)13(20)16-12(10)19/h5,7,9H,6,8H2,1-4H3,(H,16,19,20)/b7-5+/t9-/m0/s1