Dezaguanine - ≥97% , CAS No.41729-52-6

CAS: 41729-52-6 Cat. No.: D1360428 PubChem CID: 55710

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=C(NC(=O)C2=C1NC=N2)N
• IUPAC Name: 6-amino-1,5-dihydroimidazo[4,5-c]pyridin-4-one
• InChIKey: KXBCLNRMQPRVTP-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h1-2H,(H,8,9)(H3,7,10,11)
• 異性体SMILES: C1=C(NC(=O)C2=C1NC=N2)N
• 代替CAS番号: 41729-52-6
• PubChem CID: 55710
• NSC番号: 261726
• MeSH用語: 3-deazaguanine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyridines
      • Subclass Imidazopyridinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyridines
• Subclass: Imidazopyridinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridinones
• Alternative Parents: Imidazo-[4,5-c]pyridines Pyridinones Aminopyridines and derivatives Vinylogous amides Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridinone - Imidazo-[4,5-c]pyridine - Aminopyridine - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Lactam - Azacycle - Organic oxide - Organopnictogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazopyridinones. These are compounds containing an imidazopyridine moiety where the pyridine ring bears a ketone group.
• 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

化学的性質と物理的性質

• 分子量: 150.140 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.054 Da
• Monoisotopic Mass: 150.054 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 225.000
• 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