8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-(glycerylthio)-3-methyl-7-octyl-xanthine Formula: C17H28N4O4S MolecularWeight: 384.49362

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC(CO)O)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC(CO)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H28N4O4S/c1-3-4-5-6-7-8-9-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-11-12(23)10-22/h12,22-23H,3-11H2,1-2H3,(H,19,24,25)