Ceftaroline - Moligand™,≥95% , CAS No.189345-04-8

CAS: 189345-04-8 Cat. No.: C1280998 Molecular Weight: 604.70

GRADE & PURITY Moligand™, ≥95%

Synonyms

T-91825 | PPI-0903M | PPI-0903M | Ceftaroline Fosamil impurity U3-Z

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

T-91825 | PPI-0903M | PPI-0903M | Ceftaroline Fosamil impurity U3-Z

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
• 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
• InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
• 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
• Isomeric 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-]
• Molecular Weight: 604.70

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Aryl thioethers 2,4-disubstituted thiazoles N-methylpyridinium compounds Vinylogous thioesters 1,3-thiazines Pyridinium derivatives Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Thioenol ethers Amino acids Azetidines Carboxylic acid salts Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Sulfenyl compounds Thiohemiaminal derivatives Hydrocarbon derivatives Carbonyl compounds Primary amines Organopnictogen compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - N-methylpyridinium - Meta-thiazine - Pyridine - Vinylogous thioester - Pyridinium - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiadiazole - Thiazole - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid salt - Amino acid - Secondary carboxylic acid amide - Thioenolether - Hemithioaminal - Azacycle - Thioether - Sulfenyl compound - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic zwitterion - Organosulfur compound - Organic oxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• External Descriptors: cephalosporin - iminium betaine - 1,3-thiazole - oxime O-ether - thiadiazoles

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility：DMSO
• Sensitivity: Light sensitive；Heat sensitive
• Molecular Weight: 604.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 604.044 Da
• Monoisotopic Mass: 604.044 Da
• Topological Polar Surface Area: 287.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1