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

Systemtic Name: 3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-(3-phenylpropylthio)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-(3-phenylpropylthio)xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCC3=CC=CC=C3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCC3=CC=CC=C3)CC=C

InChI

InChI=1S/C18H20N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3,(H,20,23,24)