3-methyl-8-(phenylsulfanylmethyl)-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(phenylsulfanylmethyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-[(phenylthio)methyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(phenylsulfanylmethyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[(phenylthio)methyl]xanthine Formula: C16H16N4O2S MolecularWeight: 328.38884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CC=C

InChI

InChI=1S/C16H16N4O2S/c1-3-9-20-12(10-23-11-7-5-4-6-8-11)17-14-13(20)15(21)18-16(22)19(14)2/h3-8H,1,9-10H2,2H3,(H,18,21,22)