5-Formyltetrahydropteroic acid - ≥95% , CAS No.4349-43-3

CAS: 4349-43-3 Cat. No.: F1240189 Molecular Weight: 344.33 EC Number: 801-528-1 PubChem CID: 135991838

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoic acid
• InChIKey: CQQLECJFFZOOBZ-UHFFFAOYSA-N
• INCHI: 1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)21(7-22)10(6-18-12)5-17-9-3-1-8(2-4-9)14(24)25/h1-4,7,10,17H,5-6H2,(H,24,25)(H4,16,18,19,20,23)
• Isomeric SMILES: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)O
• PubChem CID: 135991838
• Molecular Weight: 344.33

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: Aminobenzoic acids Benzoic acids Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterin - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 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: 344.330 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.123 Da
• Monoisotopic Mass: 344.123 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1