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Avibactam sodium hydrate

CAT: 0957-E4985-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E4985-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2938989-90-1
Synonyms
NXL-104 hydrate
Target
β-lactamase
Applications
Microbiology
Molecular Formula
C7H11N3O6S.H2O.Na
Additionnal Information
Avibactam sodium hydrate (NXL-104 hydrate) is a covalent and reversible non-β-lactam inhibitor of β-lactamase which inhibits β-lactamase activity with IC50 values of 8 nM for TEM-1 and 5 nM for CTX-M-15, respectively.

Chemical Information

Avibactam sodium hydrate
CAS Number2938989-90-1
PubChem CID118704750
IUPAC Namesodium;[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydrate
Molecular FormulaC7H12N3NaO7S
Molecular Weight305.24
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity462
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.O.[Na+]
InChI
InChI=1S/C7H11N3O6S.Na.H2O/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);;1H2/q;+1;/p-1/t4-,5+;;/m1../s1
InChIKey
QTECZIOYYRSGNA-CIFXRNLBSA-M
Chemical Structure
2D Structure
2D structure of Avibactam sodium hydrate
CAS: 2938989-90-1
CID: 118704750
Formula: C7H12N3NaO7S
MW: 305.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.24
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass305.02936519
Monoisotopic Mass305.02936519
Topological Polar Surface Area142 Ų
Heavy Atom Count19
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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