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PPI 0903M

CAT: 0926-PHA34504-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-PHA34504-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
189345-04-8
Smiles
C1=CC (=C2C=NC=CC2=C1N) S
Molecular Formula
C22H20N8O5S4
Molecular Weight
604.70 g/mol
Controlled
No

Chemical Information

Pyridinium, 4-(2-(((6R,7R)-7-(((2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt

Ceftaroline is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a drug metabolite. It is a cephalosporin, an iminium betaine, an oxime O-ether, a member of thiadiazoles and a member of 1,3-thiazoles.

CAS Number189345-04-8
PubChem CID9938701
IUPAC Name(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC22H20N8O5S4
Molecular Weight604.7
XLogP3.3
Topological Polar Surface Area287
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1040
SMILES
CCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
InChI
InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1
InChIKey
RGFBRLNVZCCMSV-BIRGHMBHSA-N
Chemical Structure
2D Structure
2D structure of Pyridinium, 4-(2-(((6R,7R)-7-(((2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt
CAS: 189345-04-8
CID: 9938701
Formula: C22H20N8O5S4
MW: 604.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.7
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass604.04395046
Monoisotopic Mass604.04395046
Topological Polar Surface Area287 Ų
Heavy Atom Count39
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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