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

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(glycerylthio)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CCCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CCCC3=CC=CC=C3

InChI

InChI=1S/C18H22N4O4S/c1-21-15-14(16(25)20-17(21)26)22(18(19-15)27-11-13(24)10-23)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,23-24H,5,8-11H2,1H3,(H,20,25,26)