7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Openeye Name: 8-isopentylsulfanyl-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-methylbutylthio)purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Traditional Name: 8-(isoamylthio)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C20H26N4O3S MolecularWeight: 402.51044

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1CCC3=CC=C(C=C3)OC)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1CCC3=CC=C(C=C3)OC)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O3S/c1-13(2)10-12-28-20-21-17-16(18(25)22-19(26)23(17)3)24(20)11-9-14-5-7-15(27-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,22,25,26)