8-[2,3-bis(oxidanyl)propylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(2,3-dihydroxypropylsulfanyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(2,3-dihydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-(glycerylthio)-1,3-dimethyl-xanthine Formula: C17H20N4O4S MolecularWeight: 376.4301

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CO)O)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CO)O)CC3=CC=CC=C3

InChI

InChI=1S/C17H20N4O4S/c1-19-14-13(15(24)20(2)17(19)25)21(8-11-6-4-3-5-7-11)16(18-14)26-10-12(23)9-22/h3-7,12,22-23H,8-10H2,1-2H3