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Antibacterial agent 51

CAT: 0931-T38916-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38916-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436862-69-9
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antibacterial agent 51 (example 45) is a potent antibacterial compound effective against E. coli strains NCTC 13351, M 50, and 7 MP, with MIC values of 4, 8, and 8 mcg/mL, respectively [WO2013030733A1].
Smiles
[Na].[H][C@]12CN([C@@H](CC1)C(=O)NNC(=O)CN1CCOCC1)C(=O)N2OS(O)(=O)=O |TLB:8:5:21.23:3,24:23:3:5.7.6|
Molecular Formula
C13H21N5NaO8S
Molecular Weight
430.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168013121
CAS Number1436862-69-9
PubChem CID168013121
Molecular FormulaC13H21N5NaO8S
Molecular Weight430.39
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity704
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NNC(=O)CN3CCOCC3.[Na]
InChI
InChI=1S/C13H21N5O8S.Na/c19-11(8-16-3-5-25-6-4-16)14-15-12(20)10-2-1-9-7-17(10)13(21)18(9)26-27(22,23)24;/h9-10H,1-8H2,(H,14,19)(H,15,20)(H,22,23,24);/t9-,10+;/m1./s1
InChIKey
NYLXBJSMEABAGS-UXQCFNEQSA-N
Chemical Structure
2D Structure
2D structure of CID 168013121
CAS: 1436862-69-9
CID: 168013121
Formula: C13H21N5NaO8S
MW: 430.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.39
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass430.10085310
Monoisotopic Mass430.10085310
Topological Polar Surface Area166 Ų
Heavy Atom Count28
Formal Charge0
Complexity704
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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