Temocillin disodium salt , CAS No.61545-06-0

CAS: 61545-06-0 Cat. No.: T1287607 EC Number: 262-835-9 PubChem CID: 11583399

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)(NC(=O)C(C3=CSC=C3)C(=O)[O-])OC)C(=O)[O-])C.[Na+].[Na+]
• IUPAC Name: disodium;(2S,5R,6S)-6-[(2-carboxylato-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: MRGCZDWBFFUEES-CWBCWDDISA-L
• INCHI: 1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)[O-])OC)C(=O)[O-])C.[Na+].[Na+]
• Alternate CAS: 61545-06-0
• PubChem CID: 11583399

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives 1,3-dicarbonyl compounds Dicarboxylic acids and derivatives Thiophenes Thiazolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Penam - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Thiophene - Heteroaromatic compound - Azetidine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Lactam - Dialkylthioether - Azacycle - Organic alkali metal salt - Hemithioaminal - Thioether - Organoheterocyclic compound - Carboxylic acid - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic sodium salt - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: organic sodium salt

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: 458.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 458.019 Da
• Monoisotopic Mass: 458.019 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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