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

Systemtic Name: 7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-ethylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-ethylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(ethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(ethylthio)-3-methyl-xanthine Formula: C17H19ClN4O4S MolecularWeight: 410.87516

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H19ClN4O4S/c1-3-27-17-19-14-13(15(24)20-16(25)21(14)2)22(17)8-11(23)9-26-12-6-4-10(18)5-7-12/h4-7,11,23H,3,8-9H2,1-2H3,(H,20,24,25)