3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[2-(1-piperidin-1-iumyl)ethylthio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C16H24N5O2S+ MolecularWeight: 350.45906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CC=C

InChI

InChI=1S/C16H23N5O2S/c1-3-7-21-12-13(19(2)15(23)18-14(12)22)17-16(21)24-11-10-20-8-5-4-6-9-20/h3H,1,4-11H2,2H3,(H,18,22,23)/p+1