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

Systemtic Name: 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-methyl-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C16H26N5O3S+ MolecularWeight: 368.47434

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H25N5O3S/c1-19-13-12(14(22)18-15(19)23)21(8-10-24-2)16(17-13)25-11-9-20-6-4-3-5-7-20/h3-11H2,1-2H3,(H,18,22,23)/p+1