3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C23H24N4O4S MolecularWeight: 452.52606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C23H24N4O4S/c1-15-8-6-7-11-18(15)31-13-17(28)12-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-14-16-9-4-3-5-10-16/h3-11,17,28H,12-14H2,1-2H3,(H,25,29,30)