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

Systemtic Name: 7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(2-hydroxypropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(2-hydroxypropylthio)-3-methyl-xanthine Formula: C18H21ClN4O5S MolecularWeight: 440.90114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C)O

Isomeric SMILES

CC(CSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C)O

InChI

InChI=1S/C18H21ClN4O5S/c1-10(24)9-29-18-20-15-14(16(26)21-17(27)22(15)2)23(18)7-12(25)8-28-13-5-3-11(19)4-6-13/h3-6,10,12,24-25H,7-9H2,1-2H3,(H,21,26,27)