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Molecule
Avibactam Sodium
CAS: 1192491-61-4 · C7H11N3NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1192491-61-4
- Molecular Formula
- C7H11N3NaO6S
- Molecular Mass
- 288.24 g/mol
Identifiers
CAS Registry Number
1192491-61-4
SMILES
N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na]
InChI Key
AXVUNLXMABVHIF-JBUOLDKXSA-N
InChI
InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/t4-,5+;/m1./s1
Names and Synonyms
- Avibactam Sodium Common Name
- Sulfuric acid, mono[(1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] ester, sodium salt (1:1) Synonym
- NXL 104 Synonym
- (2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide monosodium salt Synonym
- Avibactam sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.24 g/mol | CAS Common Chemistry |
| 288.237 g/mol | RDKit | |
| 289.238 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(N)C1N2C(=O)N(OS(=O)(=O)O)C(C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/t4-,5+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AXVUNLXMABVHIF-JBUOLDKXSA-N | CAS Common Chemistry |
| Name | Avibactam sodium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 131.23 Ų | RDKit |
| LogP | -0.8561299999999992 | RDKit |
| -0.8561 | RDKit | |
| Molar Refractivity | 59.4941 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 288.02662535200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 288.24 g/mol. Edit any field — others recompute live.
