AC1Liosd - ≥95% , CAS No.5446-89-9

CAS: 5446-89-9 Cat. No.: A1250718 Fórmula: C₆H₆N₄OS Peso molecular: 182.21

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CSC1=NC2=C(C(=O)N1)NC=N2
• IUPAC Name: 2-methylsulfanyl-1,7-dihydropurin-6-one
• InChIKey: OTLARBCFYJPBDK-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4OS/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11)
• Peso molecular: 182.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Pyrimidones Alkylarylthioethers Vinylogous amides Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - Aryl thioether - Alkylarylthioether - Pyrimidone - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 182.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 182.026 Da
• Monoisotopic Mass: 182.026 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 242.000
• 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