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

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-hexylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-hexylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(hexylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-hexylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(hexylthio)-3-methyl-xanthine Formula: C21H27ClN4O4S MolecularWeight: 466.98148

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCSC1=NC2=C(N1C[C@H](COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H27ClN4O4S/c1-3-4-5-6-11-31-21-23-18-17(19(28)24-20(29)25(18)2)26(21)12-15(27)13-30-16-9-7-14(22)8-10-16/h7-10,15,27H,3-6,11-13H2,1-2H3,(H,24,28,29)/t15-/m1/s1