2,4-Diaminopteridine-6-carboxylic acid - ≥95% , CAS No.716-74-5

CAS: 716-74-5 Cat. No.: D1008061 Molecular Weight: 206.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=C2C(=NC(=NC2=N1)N)N)C(=O)O
• IUPAC Name: 2,4-diaminopteridine-6-carboxylic acid
• InChIKey: CXVOUUFGXQVMMB-UHFFFAOYSA-N
• INCHI: 1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)
• Molecular Weight: 206.160

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Pyrazine carboxylic acids Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pteridine - Pyrazine carboxylic acid - Pyrazine carboxylic acid or derivatives - Aminopyrimidine - Pyrazine - Pyrimidine - Imidolactam - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
• 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: 206.160 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 206.055 Da
• Monoisotopic Mass: 206.055 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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