methyl 2-(9-benzyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate , CAS No.849912-70-5

CAS: 849912-70-5 Cat. No.: M965831 Molecular Weight: 383.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N3CCCN(C3=N2)CC4=CC=CC=C4
• IUPAC Name: methyl 2-(9-benzyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
• InChIKey: MLNDIOXDTRMKNC-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5O4/c1-21-16-15(17(26)24(19(21)27)12-14(25)28-2)23-10-6-9-22(18(23)20-16)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
• Molecular Weight: 383.400

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 Dialkylarylamines Benzylamines Pyrimidones N-substituted imidazoles Vinylogous amides Methyl esters Heteroaromatic compounds Ureas Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Xanthine - 6-oxopurine - Purinone - Purine - Imidazopyrimidine - Alkaloid or derivatives - Benzylamine - Dialkylarylamine - Pyrimidone - Benzenoid - N-substituted imidazole - Pyrimidine - Monocyclic benzene moiety - Methyl ester - Imidazole - Heteroaromatic compound - Azole - Vinylogous amide - Carboxylic acid ester - Urea - Lactam - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen 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: 383.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 383.159 Da
• Monoisotopic Mass: 383.159 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 638.000
• 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