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Zidebactam sodium salt

CAT: 0013-GTR19204768-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204768-01Size:25 mg
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Description
Zidebactam sodium salt
CAS Number
1706777-46-9
Field of Research
Infectious Disease & Virology
Smiles
[Na].OS (=O) (=O) ON1[C@H]2C[N@] ([C@@H] (CC2) C (=O) NNC (=O) [C@@H]2CCCNC2) C1=O
Molecular Formula
C13H21N5NaO7S
Molecular Weight
414.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Zidebactam sodium
CAS Number1706777-46-9
PubChem CID91864531
IUPAC Namesodium [(2S,5R)-7-oxo-2-[[[(3R)-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
Molecular FormulaC13H20N5NaO7S
Molecular Weight413.38
Topological Polar Surface Area169
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity700
SMILES
C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C13H21N5O7S.Na/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24;/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24);/q;+1/p-1/t8-,9-,10+;/m1./s1
InChIKey
OWQBTXVLPFNTDR-RIHXGJNQSA-M
Chemical Structure
2D Structure
2D structure of Zidebactam sodium
CAS: 1706777-46-9
CID: 91864531
Formula: C13H20N5NaO7S
MW: 413.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.38
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass413.09811345
Monoisotopic Mass413.09811345
Topological Polar Surface Area169 Ų
Heavy Atom Count27
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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