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Antibacterial agent 59

CAT: 0931-T38883-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38883-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426572-66-8
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antibacterial agent 59 (example 24) is an antibacterial compound.
Smiles
[Na].[H][C@]12CN([C@@H](CC1)c1nnnn1C)C(=O)N2OS(O)(=O)=O |TLB:17:16:5.6.7:3,8:5:3:14.16|
Molecular Formula
C8H12N6NaO5S
Molecular Weight
327.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibacterial agent 59
CAS Number1426572-66-8
PubChem CID140655176
IUPAC Namesodium [(2S,5R)-2-(1-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
Molecular FormulaC8H11N6NaO5S
Molecular Weight326.27
Topological Polar Surface Area142
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity514
SMILES
CN1C(=NN=N1)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C8H12N6O5S.Na/c1-12-7(9-10-11-12)6-3-2-5-4-13(6)8(15)14(5)19-20(16,17)18;/h5-6H,2-4H2,1H3,(H,16,17,18);/q;+1/p-1/t5-,6+;/m1./s1
InChIKey
ODRCFPQNAOYAFE-IBTYICNHSA-M
Chemical Structure
2D Structure
2D structure of Antibacterial agent 59
CAS: 1426572-66-8
CID: 140655176
Formula: C8H11N6NaO5S
MW: 326.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.27
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass326.04093293
Monoisotopic Mass326.04093293
Topological Polar Surface Area142 Ų
Heavy Atom Count21
Formal Charge0
Complexity514
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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