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

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylthio)-3-methyl-xanthine Formula: C17H19ClN4O5S MolecularWeight: 426.87456

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCO)CC(COC3=CC=C(C=C3)Cl)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCO)C[C@H](COC3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C17H19ClN4O5S/c1-21-14-13(15(25)20-16(21)26)22(17(19-14)28-7-6-23)8-11(24)9-27-12-4-2-10(18)3-5-12/h2-5,11,23-24H,6-9H2,1H3,(H,20,25,26)/t11-/m1/s1