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

Systemtic Name: 7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(heptylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-heptylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(heptylthio)-3-methyl-xanthine Formula: C22H29ClN4O4S MolecularWeight: 481.00806

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H29ClN4O4S/c1-3-4-5-6-7-12-32-22-24-19-18(20(29)25-21(30)26(19)2)27(22)13-16(28)14-31-17-10-8-15(23)9-11-17/h8-11,16,28H,3-7,12-14H2,1-2H3,(H,25,29,30)