ceftaroline fosamil - Moligand™ , CAS No.229016-73-3

CAS: 229016-73-3 Cat. No.: C608460 Formula: C₂₂H₂₁N₈O₈PS₄ Peso molecolare: 684.68 PubChem CID: 9852981

GRADE & PURITY Moligand™

Synonyms

AKOS015913487 | Ceftaroline fosamil anhydrous | Ceftaroline Fosamil Inner salt | SCHEMBL1464037 | BDBM50482776 | (6R,7R)-7-(((2Z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-((4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl)su

Storage

Room temperature

Specifications

Sinonimi

AKOS015913487 | Ceftaroline fosamil anhydrous | Ceftaroline Fosamil Inner salt | SCHEMBL1464037 | BDBM50482776 | (6R,7R)-7-(((2Z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-((4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl)su

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: CCON=C(C1=NSC(=N1)NP(=O)(O)O)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-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]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: ZCCUWMICIWSJIX-NQJJCJBVSA-N
• INCHI: 1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
• Isomeri SMILES: CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\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-]
• PubChem CID: 9852981
• Peso molecolare: 684.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 Organic phosphoramides Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Thioenol ethers Secondary carboxylic acid amides Azetidines Carboxylic acid salts Thiohemiaminal derivatives Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organic zwitterions Organopnictogen compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives Carbonyl compounds Organic oxides
• 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 - Organic phosphoric acid derivative - Pyridine - Vinylogous thioester - Organic phosphoric acid amide - Pyridinium - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiadiazole - Thiazole - Thioenolether - Azetidine - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic salt - Aromatic heteropolycyclic compound
• Descrizione: 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 - organic phosphoramidate

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

Obiettivi associati (umani)

Homo sapiens (32628 Activities)

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Obiettivi associati (non umani)

mrcA Penicillin-binding protein 1A (31 Activities)

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mrdA Penicillin-binding protein 2 (41 Activities)

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pbp4 Penicillin-binding protein 4 (13 Activities)

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pbp1 Penicillin-binding protein 1 (3 Activities)

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Schaalia meyeri (78 Activities)

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Streptococcus pneumoniae (31063 Activities)

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Enterococcus (1748 Activities)

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Collinsella aerofaciens (60 Activities)

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Streptococcus viridans (303 Activities)

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Eggerthella lenta (139 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Burkholderia cepacia (649 Activities)

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Enterobacter cloacae (7976 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Proteus vulgaris (5823 Activities)

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Providencia rettgeri (925 Activities)

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Providencia sp. (46 Activities)

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Shigella sp. (79 Activities)

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Pasteurella multocida (1166 Activities)

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Bacteroides fragilis (1445 Activities)

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Bacteroides thetaiotaomicron (562 Activities)

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Parabacteroides distasonis (282 Activities)

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Fusobacterium mortiferum (179 Activities)

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Fusobacterium varium (184 Activities)

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Fusobacterium necrophorum (183 Activities)

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Peptoniphilus asaccharolyticus (368 Activities)

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Peptostreptococcus anaerobius (347 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter (437 Activities)

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Moraxella catarrhalis (3334 Activities)

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Neisseria meningitidis (411 Activities)

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Enterobacteriaceae (669 Activities)

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Citrobacter freundii (1864 Activities)

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Klebsiella aerogenes (4963 Activities)

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Escherichia coli (133304 Activities)

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Morganella morganii (1291 Activities)

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Proteus mirabilis (3894 Activities)

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Providencia stuartii (425 Activities)

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Salmonella sp. (105 Activities)

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Serratia marcescens (3237 Activities)

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Haemophilus influenzae (8812 Activities)

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Bacteroides uniformis (255 Activities)

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Phocaeicola vulgatus (440 Activities)

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Hoylesella loescheii (67 Activities)

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Fusobacterium nucleatum (386 Activities)

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Finegoldia magna (323 Activities)

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Peptostreptococcus sp. (78 Activities)

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Staphylococcus (1598 Activities)

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Streptococcus agalactiae (1777 Activities)

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Streptococcus pyogenes (16140 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 684.700 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 10
• Exact Mass: 684.01 Da
• Monoisotopic Mass: 684.01 Da
• Topological Polar Surface Area: 330.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1210.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 229016-73-3, the molecular formula is C22H21N8O8PS4, and the molecular weight is 684.68 g/mol. InChIKey ZCCUWMICIWSJIX-NQJJCJBVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.