3,7-dimethyl-6-methylsulfanyl-2,9-dihydropurin-7-ium; 4-methylbenzenesulfonate

Systemtic Name: 3,7-dimethyl-6-methylsulfanyl-2,9-dihydropurin-7-ium; 4-methylbenzenesulfonate Openeye Name: 3,7-dimethyl-6-methylsulfanyl-2,9-dihydropurin-7-ium; 4-methylbenzenesulfonate CAS Name: 3,7-dimethyl-6-(methylthio)-2,9-dihydropurin-7-ium; 4-methylbenzenesulfonate IUPAC Name: 3,7-dimethyl-6-methylsulfanyl-2,9-dihydropurin-7-ium; 4-methylbenzenesulfonate Traditional Name: 3,7-dimethyl-6-(methylthio)-2,9-dihydropurin-7-ium tosylate Formula: C15H20N4O3S2 MolecularWeight: 368.4743

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1CN=C(C2=C1NC=[N+]2C)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1CN=C(C2=C1NC=[N+]2C)SC

InChI

InChI=1S/C8H12N4S.C7H8O3S/c1-11-4-9-7-6(11)8(13-3)10-5-12(7)2;1-6-2-4-7(5-3-6)11(8,9)10/h4H,5H2,1-3H3;2-5H,1H3,(H,8,9,10)