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Antibacterial agent 55

CAT: 0931-T38880-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38880-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426572-63-5
Target
Antibacterial, Others
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antibacterial agent 55 [example 21] is an antibacterial agent.
Smiles
[Na].[H][C@]12CN([C@@H](CC1)c1noc(C)n1)C(=O)N2OS(O)(=O)=O |TLB:17:16:5.6.7:3,8:5:3:14.16|
Molecular Formula
C9H12N4NaO6S
Molecular Weight
327.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168013109
CAS Number1426572-63-5
PubChem CID168013109
Molecular FormulaC9H12N4NaO6S
Molecular Weight327.27
Topological Polar Surface Area134
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity507
SMILES
CC1=NC(=NO1)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O.[Na]
InChI
InChI=1S/C9H12N4O6S.Na/c1-5-10-8(11-18-5)7-3-2-6-4-12(7)9(14)13(6)19-20(15,16)17;/h6-7H,2-4H2,1H3,(H,15,16,17);/t6-,7+;/m1./s1
InChIKey
IPDOGYPQSUBEHX-HHQFNNIRSA-N
Chemical Structure
2D Structure
2D structure of CID 168013109
CAS: 1426572-63-5
CID: 168013109
Formula: C9H12N4NaO6S
MW: 327.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.27
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass327.03752457
Monoisotopic Mass327.03752457
Topological Polar Surface Area134 Ų
Heavy Atom Count21
Formal Charge0
Complexity507
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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