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

Systemtic Name: 7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-octylsulfanyl-purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-8-octylsulfanyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(octylthio)purine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-octylsulfanylpurine-2,6-dione Traditional Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-8-(octylthio)xanthine Formula: C23H31ClN4O4S MolecularWeight: 495.03464

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C23H31ClN4O4S/c1-3-4-5-6-7-8-13-33-23-25-20-19(21(30)26-22(31)27(20)2)28(23)14-17(29)15-32-18-11-9-16(24)10-12-18/h9-12,17,29H,3-8,13-15H2,1-2H3,(H,26,30,31)