Leteprinim - ≥99% , CAS No.138117-50-7

CAS: 138117-50-7 Cat. No.: L1366629 Formula: C₁₅H₁₃N₅O₄ Molecular Weight: 327.29

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O

IUPAC Name

4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

InChIKey

JMPOIZCOJJMTHI-UHFFFAOYSA-N

INCHI

1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)

Molecular Weight

327.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 6-oxopurines Hypoxanthines Anilides Benzoic acids Benzoyl derivatives N-arylamides Pyrimidones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 6-oxopurine - Hypoxanthine - Imidazopyrimidine - Benzoic acid - Purine - Anilide - Benzoyl - N-arylamide - Pyrimidone - Pyrimidine - N-substituted imidazole - Imidazole - Vinylogous amide - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 327.290 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 327.097 Da
• Monoisotopic Mass: 327.097 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1