8-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione

Systemtic Name: 8-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione Openeye Name: 8-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione CAS Name: 8-[2-(1-azepan-1-iumyl)ethylthio]-1,3,9-trimethylpurine-2,6-dione IUPAC Name: 8-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-1,3,9-trimethylpurine-2,6-dione Traditional Name: 8-[2-(azepan-1-ium-1-yl)ethylthio]-1,3,9-trimethyl-xanthine Formula: C16H26N5O2S+ MolecularWeight: 352.47494

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC[NH+]3CCCCCC3

Isomeric SMILES

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC[NH+]3CCCCCC3

InChI

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