[(2S)-3-(3-carboxypyrazin-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [(2S)-3-(3-carboxypyrazin-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(3-carboxypyrazin-2-yl)methyl]-2-hydroxy-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-3-(3-carboxy-2-pyrazinyl)-1-hydroxy-1-oxopropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-3-(3-carboxypyrazin-2-yl)-1-hydroxy-1-oxopropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-1-[(3-carboxypyrazin-2-yl)methyl]-2-hydroxy-2-keto-ethyl]ammonium tosylate Formula: C15H17N3O7S MolecularWeight: 383.37638

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H9N3O4.C7H8O3S/c9-4(7(12)13)3-5-6(8(14)15)11-2-1-10-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4H,3,9H2,(H,12,13)(H,14,15);2-5H,1H3,(H,8,9,10)/t4-;/m0./s1