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

Systemtic Name: 3-methyl-7-phenethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C21H28N5O2S+ MolecularWeight: 414.54432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O2S/c1-24-18-17(19(27)23-20(24)28)26(13-10-16-8-4-2-5-9-16)21(22-18)29-15-14-25-11-6-3-7-12-25/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,23,27,28)/p+1