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

Systemtic Name: 7-butyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-butyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-butyl-1,3-dimethyl-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-butyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-butyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C18H30N5O2S+ MolecularWeight: 380.5281

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCC[NH+]3CCCCC3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC[NH+]3CCCCC3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C18H29N5O2S/c1-4-5-11-23-14-15(20(2)18(25)21(3)16(14)24)19-17(23)26-13-12-22-9-7-6-8-10-22/h4-13H2,1-3H3/p+1