8-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]sulfanyl-3-methyl-7-(2-oxidanylpropyl)purine-2,6-dione

Systemtic Name: 8-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]sulfanyl-3-methyl-7-(2-oxidanylpropyl)purine-2,6-dione Openeye Name: 8-[3-(4-chlorophenoxy)-2-hydroxy-propyl]sulfanyl-7-(2-hydroxypropyl)-3-methyl-purine-2,6-dione CAS Name: 8-[[3-(4-chlorophenoxy)-2-hydroxypropyl]thio]-7-(2-hydroxypropyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-7-(2-hydroxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-[[3-(4-chlorophenoxy)-2-hydroxy-propyl]thio]-7-(2-hydroxypropyl)-3-methyl-xanthine Formula: C18H21ClN4O5S MolecularWeight: 440.90114

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1SCC(COC3=CC=C(C=C3)Cl)O)N(C(=O)NC2=O)C)O

Isomeric SMILES

CC(CN1C2=C(N=C1SCC(COC3=CC=C(C=C3)Cl)O)N(C(=O)NC2=O)C)O

InChI

InChI=1S/C18H21ClN4O5S/c1-10(24)7-23-14-15(22(2)17(27)21-16(14)26)20-18(23)29-9-12(25)8-28-13-5-3-11(19)4-6-13/h3-6,10,12,24-25H,7-9H2,1-2H3,(H,21,26,27)