(9H-Purin-6-ylamino)-acetic acid - ≥95% , CAS No.10082-93-6

CAS: 10082-93-6 Cat. No.: H1361274 Molecular Weight: 193.16

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1)C(=NC=N2)NCC(=O)O
• IUPAC Name: 2-(7H-purin-6-ylamino)acetic acid
• InChIKey: QQDOCXUDXYMTRL-UHFFFAOYSA-N
• INCHI: 1S/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3H,1H2,(H,13,14)(H2,8,9,10,11,12)
• Molecular Weight: 193.16

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: Alpha amino acids and derivatives Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Alpha-amino acid or derivatives - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - 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: 193.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 193.06 Da
• Monoisotopic Mass: 193.06 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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