methyl 4-(7H-purin-6-ylamino)benzoate , CAS No.6298-17-5

CAS: 6298-17-5 Cat. No.: M988097 Molecular Weight: 269.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)NC2=NC=NC3=C2NC=N3
• IUPAC Name: methyl 4-(7H-purin-6-ylamino)benzoate
• InChIKey: JOPIOMJDUNZNLC-UHFFFAOYSA-N
• INCHI: 1S/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)
• Molecular Weight: 269.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Imidazoles Methyl esters Amino acids and derivatives Azacyclic compounds Secondary amines Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Azole - Imidazole - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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: 269.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 269.091 Da
• Monoisotopic Mass: 269.091 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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