2-(((9H-Purin-6-yl)amino)methyl)phenol - ≥97% , CAS No.20366-83-0

CAS: 20366-83-0 Cat. No.: A770856 Molecular Weight: 241.25 PubChem CID: 11536042

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CNC2=NC=NC3=C2NC=N3)O
• IUPAC Name: 2-[(7H-purin-6-ylamino)methyl]phenol
• InChIKey: AKOVXPNRITVXAR-UHFFFAOYSA-N
• INCHI: 1S/C12H11N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)
• Isomeric SMILES: C1=CC=C(C(=C1)CNC2=NC=NC3=C2NC=N3)O
• Alternate CAS: 20366-83-0
• PubChem CID: 11536042
• Molecular Weight: 241.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Benzylamines Aminopyrimidines and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Imidolactams Imidazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Benzylamine - Aminopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Heteroaromatic compound - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 241.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 241.096 Da
• Monoisotopic Mass: 241.096 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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