methyl 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoate , CAS No.331972-26-0

CAS: 331972-26-0 Cat. No.: M1008273 PubChem CID: 17027053

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)OC
• IUPAC Name: methyl 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
• InChIKey: SEVAXQQXPYEWBN-UHFFFAOYSA-N
• INCHI: 1S/C11H14N4O4/c1-13-9-8(10(17)14(2)11(13)18)15(6-12-9)5-4-7(16)19-3/h6H,4-5H2,1-3H3
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)OC
• PubChem CID: 17027053

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: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Methyl esters Ureas Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Methyl ester - Azole - Imidazole - Carboxylic acid ester - Urea - Lactam - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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: 266.250 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 266.102 Da
• Monoisotopic Mass: 266.102 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 413.000
• 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