3-methyl-8-(phenylsulfanylmethyl)-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(phenylsulfanylmethyl)-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-[(phenylthio)methyl]-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-(phenylsulfanylmethyl)-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-3-methyl-8-[(phenylthio)methyl]xanthine Formula: C16H18N4O2S MolecularWeight: 330.40472

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NC2=C1C(=O)NC(=O)N2C)CSC3=CC=CC=C3

Isomeric SMILES

CC(C)N1C(=NC2=C1C(=O)NC(=O)N2C)CSC3=CC=CC=C3

InChI

InChI=1S/C16H18N4O2S/c1-10(2)20-12(9-23-11-7-5-4-6-8-11)17-14-13(20)15(21)18-16(22)19(14)3/h4-8,10H,9H2,1-3H3,(H,18,21,22)