7,9-dimethyl-6-methylsulfanyl-purin-9-ium-2-amine; 4-methylbenzenesulfonate

Systemtic Name: 7,9-dimethyl-6-methylsulfanyl-purin-9-ium-2-amine; 4-methylbenzenesulfonate Openeye Name: 7,9-dimethyl-6-methylsulfanyl-purin-9-ium-2-amine; 4-methylbenzenesulfonate CAS Name: 7,9-dimethyl-6-(methylthio)-2-purin-9-iumamine; 4-methylbenzenesulfonate IUPAC Name: 7,9-dimethyl-6-methylsulfanylpurin-9-ium-2-amine; 4-methylbenzenesulfonate Traditional Name: [7,9-dimethyl-6-(methylthio)purin-9-ium-2-yl]amine tosylate Formula: C15H19N5O3S2 MolecularWeight: 381.47306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C=[N+](C2=C1C(=NC(=N2)N)SC)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C=[N+](C2=C1C(=NC(=N2)N)SC)C

InChI

InChI=1S/C8H12N5S.C7H8O3S/c1-12-4-13(2)6-5(12)7(14-3)11-8(9)10-6;1-6-2-4-7(5-3-6)11(8,9)10/h4H,1-3H3,(H2,9,10,11);2-5H,1H3,(H,8,9,10)/q+1;/p-1