[(2S)-3-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [(2S)-3-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-2-hydroxy-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-3-[5-carboxy-3-(methylthio)-1,2,4-triazin-6-yl]-1-hydroxy-1-oxopropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-3-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)-1-hydroxy-1-oxopropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-1-[[5-carboxy-3-(methylthio)-1,2,4-triazin-6-yl]methyl]-2-hydroxy-2-keto-ethyl]ammonium tosylate Formula: C15H18N4O7S2 MolecularWeight: 430.45602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CSC1=NC(=C(N=N1)CC(C(=O)O)[NH3+])C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CSC1=NC(=C(N=N1)C[C@@H](C(=O)O)[NH3+])C(=O)O

InChI

InChI=1S/C8H10N4O4S.C7H8O3S/c1-17-8-10-5(7(15)16)4(11-12-8)2-3(9)6(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h3H,2,9H2,1H3,(H,13,14)(H,15,16);2-5H,1H3,(H,8,9,10)/t3-;/m0./s1