(8-Bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid ethyl ester , CAS No.101072-22-4

CAS: 101072-22-4 Cat. No.: B1269220 Molecular Weight: 331.12

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C2=C(N=C1Br)N(C(=O)NC2=O)C
• IUPAC Name: ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
• InChIKey: TZCPVUHTOJEPDP-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN4O4/c1-3-19-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)
• Molecular Weight: 331.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Aryl bromides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Pyrimidone - Aryl bromide - Aryl halide - N-substituted imidazole - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Lactam - Carboxylic acid ester - Urea - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 331.120 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 329.996 Da
• Monoisotopic Mass: 329.996 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 418.000
• 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