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Antibacterial agent 49

CAT: 0931-T38873-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38873-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426572-54-4
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antibacterial agent 49 (example 12) functions as an antibacterial agent.
Smiles
[Na].[H][C@]12CN([C@@H](CC1)c1nnc(o1)C(=O)N1CCOCC1)C(=O)N2OS(O)(=O)=O |TLB:24:23:5.6.7:3,8:5:3:21.23|
Molecular Formula
C13H17N5NaO8S
Molecular Weight
426.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibacterial agent 49
CAS Number1426572-54-4
PubChem CID163323815
IUPAC Namesodium [(2S,5R)-2-[5-(morpholine-4-carbonyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
Molecular FormulaC13H16N5NaO8S
Molecular Weight425.35
Topological Polar Surface Area167
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity714
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C3=NN=C(O3)C(=O)N4CCOCC4.[Na+]
InChI
InChI=1S/C13H17N5O8S.Na/c19-12(16-3-5-24-6-4-16)11-15-14-10(25-11)9-2-1-8-7-17(9)13(20)18(8)26-27(21,22)23;/h8-9H,1-7H2,(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1
InChIKey
KVOHOMCPAAWLAM-RJUBDTSPSA-M
Chemical Structure
2D Structure
2D structure of Antibacterial agent 49
CAS: 1426572-54-4
CID: 163323815
Formula: C13H16N5NaO8S
MW: 425.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass425.06172794
Monoisotopic Mass425.06172794
Topological Polar Surface Area167 Ų
Heavy Atom Count28
Formal Charge0
Complexity714
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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