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Antibacterial agent 50

CAT: 0931-T38917-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38917-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436862-71-3
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antibacterial agent 50 (example 47) is a compound exhibiting antibacterial activity with minimum inhibitory concentration (MIC) values of 32, 64, and 128 mcg/mL against E. coli strains NCTC 13351, M 50, and 7 MP, respectively [WO2013030733A1].
Smiles
[H][C@@]12CN([C@@H](CC2)C(NNC(C(N3CCOCC3)=O)=O)=O)C(N1OS([O-])(=O)=O)=O.[Na+]
Molecular Formula
C13H18N5NaO9S
Molecular Weight
443.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibacterial agent 50
CAS Number1436862-71-3
PubChem CID163323818
IUPAC Namesodium [(2S,5R)-2-[[(2-morpholin-4-yl-2-oxoacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
Molecular FormulaC13H18N5NaO9S
Molecular Weight443.37
Topological Polar Surface Area186
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity782
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)NNC(=O)C(=O)N3CCOCC3.[Na+]
InChI
InChI=1S/C13H19N5O9S.Na/c19-10(14-15-11(20)12(21)16-3-5-26-6-4-16)9-2-1-8-7-17(9)13(22)18(8)27-28(23,24)25;/h8-9H,1-7H2,(H,14,19)(H,15,20)(H,23,24,25);/q;+1/p-1/t8-,9+;/m1./s1
InChIKey
DEYSIGKZXMFJIB-RJUBDTSPSA-M
Chemical Structure
2D Structure
2D structure of Antibacterial agent 50
CAS: 1436862-71-3
CID: 163323818
Formula: C13H18N5NaO9S
MW: 443.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass443.07229262
Monoisotopic Mass443.07229262
Topological Polar Surface Area186 Ų
Heavy Atom Count29
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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