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

Systemtic Name: 7-[(E)-but-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-(2-hydroxyethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-(2-hydroxyethylthio)-3-methyl-xanthine Formula: C12H16N4O3S MolecularWeight: 296.34544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C

InChI

InChI=1S/C12H16N4O3S/c1-3-4-5-16-8-9(13-12(16)20-7-6-17)15(2)11(19)14-10(8)18/h3-4,17H,5-7H2,1-2H3,(H,14,18,19)/b4-3+