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

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione Openeye Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(2-methylallyl)purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione IUPAC Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione Traditional Name: 8-(glycerylthio)-3-methyl-7-(2-methylallyl)xanthine Formula: C13H18N4O4S MolecularWeight: 326.37142

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1SCC(CO)O)N(C(=O)NC2=O)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1SCC(CO)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H18N4O4S/c1-7(2)4-17-9-10(16(3)12(21)15-11(9)20)14-13(17)22-6-8(19)5-18/h8,18-19H,1,4-6H2,2-3H3,(H,15,20,21)