2，5-Diamino-4，6-dihydroxy-pyrimidine - ≥95% , CAS No.40769-69-5

CAS: 40769-69-5 Cat. No.: D770226 Molecular Weight: 142.12 EC Number: 609-864-9 PubChem CID: 2733981

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=C(N=C(NC1=O)N)O)N
• IUPAC Name: 2,5-diamino-4-hydroxy-1H-pyrimidin-6-one
• InChIKey: HWSJQFCTYLBBOF-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
• Isomeric SMILES: C1(=C(N=C(NC1=O)N)O)N
• Alternate CAS: 40769-69-5,527-57-1,102783-67-5
• PubChem CID: 2733981
• Molecular Weight: 142.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Vinylogous acid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Amine - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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: hydroxypyrimidine - aminopyrimidine

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

Chemical and Physical Properties

• Molecular Weight: 142.120 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 142.049 Da
• Monoisotopic Mass: 142.049 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 10
• 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