7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxopropylthio)purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-7-(4-chlorobenzyl)-3-methyl-xanthine Formula: C16H15ClN4O3S MolecularWeight: 378.8333

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

Isomeric SMILES

CC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

InChI

InChI=1S/C16H15ClN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-3-5-11(17)6-4-10/h3-6H,7-8H2,1-2H3,(H,19,23,24)