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

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(2,3-dihydroxypropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(2,3-dihydroxypropylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(glycerylthio)-3-methyl-xanthine Formula: C16H18N4O4S MolecularWeight: 362.40352

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CC3=CC=CC=C3

InChI

InChI=1S/C16H18N4O4S/c1-19-13-12(14(23)18-15(19)24)20(7-10-5-3-2-4-6-10)16(17-13)25-9-11(22)8-21/h2-6,11,21-22H,7-9H2,1H3,(H,18,23,24)