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

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C22H30N5O2S+ MolecularWeight: 428.5709

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2S/c1-25-19-18(20(28)24-21(25)29)27(14-8-11-17-9-4-2-5-10-17)22(23-19)30-16-15-26-12-6-3-7-13-26/h2,4-5,9-10H,3,6-8,11-16H2,1H3,(H,24,28,29)/p+1