6,7-Dimethylpterin - ≥95% , CAS No.611-55-2

CAS: 611-55-2 Cat. No.: D1369268 Molecular Weight: 191.19 EC Number: 210-270-3 PubChem CID: 135399180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N=C2C(=N1)C(=O)NC(=N2)N)C
• IUPAC Name: 2-amino-6,7-dimethyl-3H-pteridin-4-one
• InChIKey: ZKWZUPPXTCQQJL-UHFFFAOYSA-N
• INCHI: 1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)
• Isomeric SMILES: CC1=C(N=C2C(=N1)C(=O)NC(=N2)N)C
• PubChem CID: 135399180
• Molecular Weight: 191.19

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: Pyrimidones Aminopyrimidines and derivatives Pyrazines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterin - Aminopyrimidine - Pyrimidone - Pyrazine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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 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: 2-amino-4-hydroxypteridine

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: 191.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.081 Da
• Monoisotopic Mass: 191.081 Da
• Topological Polar Surface Area: 93.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 289.000
• 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