3-(3-butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid , CAS No.743442-01-5

CAS: 743442-01-5 Cat. No.: B669653 Molecular Weight: 350.4 EC Number: 842-843-4 PubChem CID: 3745860

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: CCCCCN1C2=C(N=C1CCC(O)=O)N(CCCC)C(=O)NC2=O
• IUPAC Name: 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoic acid
• InChIKey: PTQBZCHWXIGRJD-UHFFFAOYSA-N
• INCHI: 1S/C17H26N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h3-11H2,1-2H3,(H,22,23)(H,19,24,25)
• Isomeric SMILES: CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)O
• PubChem CID: 3745860
• Molecular Weight: 350.4

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 Ureas Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 350.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 350.195 Da
• Monoisotopic Mass: 350.195 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 499.000
• 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