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

Systemtic Name: [(2S)-4-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)-1-oxidanyl-1-oxidanylidene-butan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(1S)-1-carboxy-3-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)propyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-4-[5-carboxy-3-(methylthio)-1,2,4-triazin-6-yl]-1-hydroxy-1-oxobutan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-4-(5-carboxy-3-methylsulfanyl-1,2,4-triazin-6-yl)-1-hydroxy-1-oxobutan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-1-carboxy-3-[5-carboxy-3-(methylthio)-1,2,4-triazin-6-yl]propyl]ammonium tosylate Formula: C16H20N4O7S2 MolecularWeight: 444.4826

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12N4O4S.C7H8O3S/c1-18-9-11-6(8(16)17)5(12-13-9)3-2-4(10)7(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h4H,2-3,10H2,1H3,(H,14,15)(H,16,17);2-5H,1H3,(H,8,9,10)/t4-;/m0./s1