Ceftriaxone Sodium - 10mM in DMSO , CAS No.74578-69-1

CAS: 74578-69-1 Cat. No.: C425803 Formula: C₁₈H₁₆N₈Na₂O₇S₃ Molecular Weight: 598.54 EC Number: 277-930-0

GRADE & PURITY 10mM in DMSO

Synonyms

CEFTRIAXONE SODIUM|ceftriaxone|74578-69-1|104376-79-6|[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid|Ro-139904|Ceftriaxone sodium salt|OCTX|CEFTRIAXONE SODIUM TRIHYDRATE|SCHEMBL537013|CHEMBL1200995|AKOS015961150|AC-185

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

CEFTRIAXONE SODIUM | ceftriaxone | 74578-69-1 | 104376-79-6 | [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid | Ro-139904 | Ceftriaxone sodium salt | OCTX | CEFTRIAXONE SODIUM TRIHYDRATE | SCHEMBL537013 | CHEMBL1200995 | AKOS015961150 | AC-185

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Canonical Smiles

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]

IUPAC Name

sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

InChIKey

YOBPSXOHCHDCMU-VKZZUTNHSA-M

INCHI

1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/p-1/b24-8-;/t9-,15-;/m1./s1

Isomeric SMILES

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]

Molecular Weight

598.54

Reaxy-Rn

51567359

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51567359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cephems Alkylarylthioethers 1,2,4-triazines 1,3-thiazines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Isothioureas Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Dialkylthioethers Thiohemiaminal derivatives Carboxylic acids Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Aryl thioether - Alkylarylthioether - Meta-thiazine - 1,2,4-triazine - Triazine - Azole - Beta-lactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Azetidine - Carboxamide group - Isothiourea - Lactam - Carboximidic acid - Carboximidic acid derivative - Azacycle - Carboxylic acid - Organic alkali metal salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Organic 1,3-dipolar compound - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Carbonyl group - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: Not available

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 576.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 576.028 Da
• Monoisotopic Mass: 576.028 Da
• Topological Polar Surface Area: 291.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1120.000
• 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: 2

XLogP3