N-[2-(1H-imidazol-5-yl)ethyl]-9H-purin-6-amine - ≥97% , CAS No.1669-86-9

CAS: 1669-86-9 Cat. No.: N1063165 Número EC: 216-794-9 PubChem CID: 74278

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(NC=N1)CCNC2=NC=NC3=C2NC=N3
• IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]-7H-purin-6-amine
• InChIKey: SOTQBOWAIHEECH-UHFFFAOYSA-N
• INCHI: 1S/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6H,1-2H2,(H,11,13)(H2,12,14,15,16,17)
• Isómeros SMILES: C1=C(NC=N1)CCNC2=NC=NC3=C2NC=N3
• CAS alternativo: 1669-86-9
• PubChem CID: 74278
• Número NSC: 113989
• Términos de entrada MeSH: purinyl-6-histamine;purinyl-6-histamine dihydrate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: 229.240 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.108 Da
• Monoisotopic Mass: 229.108 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 249.000
• 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