3-methyl-7-(3-methylbutyl)-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C17H28N5O3S+ MolecularWeight: 382.50092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCC[NH+]3CCOCC3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCC[NH+]3CCOCC3)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H27N5O3S/c1-12(2)4-5-22-13-14(20(3)16(24)19-15(13)23)18-17(22)26-11-8-21-6-9-25-10-7-21/h12H,4-11H2,1-3H3,(H,19,23,24)/p+1