| CAS Number | 1001404-83-6 |
| Catalog Number | AG01EOS9(AGN-PC-0WGCRA) |
| Chemical Name | AAI101 |
| IUPAC Name | (3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| InChI | InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9?,11+/m1/s1 |
| InChI Key | HFZITXBUTWITPT-RTVRGBPTSA-N |
| MDL Number | MFCD30803316 |
| Molecular Formula | C11H14N4O5S |
| Molecular Weight | 314.3177 |
| SMILES | C([O-])(=O)[C@@H]1N2[C@](S(=O)(=O)[C@]1(C[N+]=3C=CN(C)N3)C)(CC2=O)[H] |
| Synonyms | |
| Complexity | 597 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.316g/mol |
| Monoisotopic Mass | 314.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number