2-Acetylamino-4-hydroxy-6-formylpteridine , CAS No.29769-49-1

CAS: 29769-49-1 Cat. No.: A1365452 Molecular Weight: 233.18 PubChem CID: 135447887

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

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: CC(=O)NC1=NC2=NC=C(N=C2C(=O)N1)C=O
• IUPAC Name: N-(6-formyl-4-oxo-3H-pteridin-2-yl)acetamide
• InChIKey: DDBCPKAHJKOGKK-UHFFFAOYSA-N
• INCHI: 1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)
• Isomeric SMILES: CC(=O)NC1=NC2=NC=C(N=C2C(=O)N1)C=O
• PubChem CID: 135447887
• Molecular Weight: 233.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pterins and derivatives
• Alternative Parents: N-acetylarylamines Pyrimidones Aryl-aldehydes Pyrazines Vinylogous amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterin - N-acetylarylamine - N-arylamide - Aryl-aldehyde - Pyrimidone - Pyrazine - Pyrimidine - Heteroaromatic compound - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
• External Descriptors: pterins

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: 233.180 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 233.055 Da
• Monoisotopic Mass: 233.055 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 394.000
• 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