AC1Liosd - ≥95% , CAS No.5446-89-9

CAS: 5446-89-9 Cat. No.: A1250718 分子式: C₆H₆N₄OS 分子量: 182.21

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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)
• 分子量: 182.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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