5-Methoxypyrimidine-2,4,6-triol - ≥95% , CAS No.60703-43-7

CAS: 60703-43-7 Cat. No.: M1259801 Peso molecular: 158.11 PubChem CID: 67303112

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(NC(=O)NC1=O)O
• IUPAC Name: 6-hydroxy-5-methoxy-1H-pyrimidine-2,4-dione
• InChIKey: FGKVVWXNTCPMDF-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2O4/c1-11-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)
• Isómeros SMILES: COC1=C(NC(=O)NC1=O)O
• PubChem CID: 67303112
• Peso molecular: 158.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Pyrimidones Alkyl aryl ethers Hydropyrimidines Vinylogous amides Vinylogous acids Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Vinylogous acid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Ether - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 158.110 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.033 Da
• Monoisotopic Mass: 158.033 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 245.000
• 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