1-ethyl-3,7-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 1-ethyl-3,7-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 1-ethyl-3,7-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 1-ethyl-3,7-dimethyl-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 1-ethyl-3,7-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 1-ethyl-3,7-dimethyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C16H26N5O2S+ MolecularWeight: 352.47494

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2C)SCC[NH+]3CCCCC3)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2C)SCC[NH+]3CCCCC3)N(C1=O)C

InChI

InChI=1S/C16H25N5O2S/c1-4-21-14(22)12-13(19(3)16(21)23)17-15(18(12)2)24-11-10-20-8-6-5-7-9-20/h4-11H2,1-3H3/p+1