AA 2379 , CAS No.103446-98-6

CAS: 103446-98-6 Cat. No.: A1279534 Summenformel: C₁₅H₂₃N₅O₄ Molekulargewicht: 337.37

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Namen und Kennungen

Kanonisches Lächeln

CCCCN1C2=NN(C(=C2C(=O)N(C1=O)CCC)NC)C(=O)OC

IUPAC Name

methyl 7-butyl-3-(methylamino)-4,6-dioxo-5-propylpyrazolo[3,4-d]pyrimidine-2-carboxylate

InChIKey

AKJPAUXGPOUISG-UHFFFAOYSA-N

INCHI

1S/C15H23N5O4/c1-5-7-9-18-12-10(13(21)19(8-6-2)14(18)22)11(16-3)20(17-12)15(23)24-4/h16H,5-9H2,1-4H3

Molekulargewicht

337.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Alkaloids and derivatives Pyrazole carboxylic acids and derivatives Secondary alkylarylamines Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Alkaloid or derivatives - Pyrazole-1-carboxylic acid or derivatives - Secondary aliphatic/aromatic amine - Pyrimidone - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Carbonic acid derivative - Urea - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 337.370 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 337.175 Da
• Monoisotopic Mass: 337.175 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 500.000
• 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