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Avibactam free acid

CAT: 0957-E4984-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E4984-01Size:5 mg
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Description
Avibactam free acid (NXL-104 free acid) is a potent, covalent, reversible, non–β-lactam Inhibitor of β-lactamase, inhibiting β-lactamase TEM-1 and CTX-M-15 with an IC50 of 8 nM and 5 nM, respectively. It is useful in research on Gram-positive bacteria, including methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococcus faecium, Gram-negative infections.
CAS Number
1192500-31-4
Synonyms
NXL-104 free acid
Target
β-lactamase
Activity
Microbiology
Molecular Formula
C7H11N3O6S

Chemical Information

Avibactam

Avibactam is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antimicrobial agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antibacterial drug. It is a monocarboxylic acid amide, a hydroxylamine O-sulfonic acid, an azabicycloalkane and a member of ureas. It is a conjugate acid of an avibactam(1-).

CAS Number1192500-31-4
PubChem CID9835049
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
Molecular FormulaC7H11N3O6S
Molecular Weight265.25
XLogP-1.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity457
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N
InChI
InChI=1S/C7H11N3O6S/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
InChIKey
NDCUAPJVLWFHHB-UHNVWZDZSA-N
Chemical Structure
2D Structure
2D structure of Avibactam
CAS: 1192500-31-4
CID: 9835049
Formula: C7H11N3O6S
MW: 265.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight265.25
XLogP3-1.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass265.03685625
Monoisotopic Mass265.03685625
Topological Polar Surface Area139 Ų
Heavy Atom Count17
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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