4(3H)-Pyrimidinone, 2,6-diamino-, sulfate (1:?) - ≥98% , CAS No.58470-85-2

CAS: 58470-85-2 Cat. No.: H1054874 Peso molecular: 224.2 PubChem CID: 135455591

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(N=C(NC1=O)N)N.OS(=O)(=O)O
• IUPAC Name: 2,4-diamino-1H-pyrimidin-6-one;sulfuric acid
• InChIKey: SLSWVEQLCOSOTJ-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4O.H2O4S/c5-2-1-3(9)8-4(6)7-2;1-5(2,3)4/h1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
• Isómeros SMILES: C1=C(N=C(NC1=O)N)N.OS(=O)(=O)O
• PubChem CID: 135455591
• Peso molecular: 224.2

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: Pyrimidones
• Alternative Parents: Aminopyrimidines and derivatives Organic sulfuric acids Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Sulfuric acid - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Organic sulfuric acid or derivatives - Azacycle - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 224.200 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 224.022 Da
• Monoisotopic Mass: 224.022 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 286.000
• 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: 2

XLogP3