ethyl 2-(3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate , CAS No.102838-42-6

CAS: 102838-42-6 Cat. No.: E950553 Peso molecular: 252.230

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CN1C=NC2=C1C(=O)NC(=O)N2C
• IUPAC Name: ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate
• InChIKey: LPIAFGUWHTTZPO-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O4/c1-3-18-6(15)4-14-5-11-8-7(14)9(16)12-10(17)13(8)2/h5H,3-4H2,1-2H3,(H,12,16,17)
• Peso molecular: 252.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Carboxylic acid ester - Lactam - Urea - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 252.230 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 252.086 Da
• Monoisotopic Mass: 252.086 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 386.000
• 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