Amoxicillin-Potassium Clavulanate Combination , CAS No.74469-00-4

CAS: 74469-00-4 Cat. No.: A1304375 Molecular Weight: 602.7

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-].[K+]
• IUPAC Name: potassium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: DWHGNUUWCJZQHO-ZVDZYBSKSA-M
• INCHI: 1S/C16H19N3O5S.C8H9NO5.K/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);1,6-7,10H,2-3H2,(H,12,13);/q;;+1/p-1/b;4-1-;/t9-,10-,11+,14-;6-,7-;/m11./s1
• Molecular Weight: 602.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Penams
          • Level6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Clavams 1,4-oxazepines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Thiazolidines Tertiary carboxylic acid amides Oxazolidines Secondary carboxylic acid amides Amino acids Azetidines Carboxylic acid salts Thiohemiaminal derivatives Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkylthioethers Organic oxides Carbonyl compounds Organic zwitterions Organic potassium salts Monoalkylamines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Clavam - Para-oxazepine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Oxazolidine - Tertiary carboxylic acid amide - Thiazolidine - Amino acid - Amino acid or derivatives - Carboxylic acid salt - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic alkali metal salt - Carboxylic acid - Oxacycle - Dialkylthioether - Thioether - Hemithioaminal - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Organic zwitterion - Carbonyl group - Organic salt - Organic potassium salt - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• 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

Chemical and Physical Properties

• Molecular Weight: 602.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 602.108 Da
• Monoisotopic Mass: 602.108 Da
• Topological Polar Surface Area: 248.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 919.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 3

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