(R)-2-chloro-8-cyclopentyl-7-ethyl-7,8-dihydropteridin-6(5H)-one - ≥95% , CAS No.755039-54-4

CAS: 755039-54-4 Cat. No.: R1353380 PubChem CID: 24739252

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC1C(=O)NC2=CN=C(N=C2N1C3CCCC3)Cl
• IUPAC Name: (7R)-2-chloro-8-cyclopentyl-7-ethyl-5,7-dihydropteridin-6-one
• InChIKey: LEFGDEBZSGBXBK-SNVBAGLBSA-N
• INCHI: 1S/C13H17ClN4O/c1-2-10-12(19)16-9-7-15-13(14)17-11(9)18(10)8-5-3-4-6-8/h7-8,10H,2-6H2,1H3,(H,16,19)/t10-/m1/s1
• Isómeros SMILES: CC[C@@H]1C(=O)NC2=CN=C(N=C2N1C3CCCC3)Cl
• PubChem CID: 24739252

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Alpha amino acids and derivatives Dialkylarylamines 2-halopyrimidines Imidolactams Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pteridine - Dialkylarylamine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.750 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.109 Da
• Monoisotopic Mass: 280.109 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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