2-thioxodihydropyrimidine-4,5,6(1H)-trione 5-oxime , CAS No.23036-77-3

CAS: 23036-77-3 Cat. No.: T1307529 PubChem CID: 3005149

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1(=C(NC(=S)NC1=O)O)N=O
• IUPAC Name: 6-hydroxy-5-nitroso-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: BCAXKZVVLBILDT-UHFFFAOYSA-N
• INCHI: 1S/C4H3N3O3S/c8-2-1(7-10)3(9)6-4(11)5-2/h(H3,5,6,8,9,11)
• Isomeric SMILES: C1(=C(NC(=S)NC1=O)O)N=O
• PubChem CID: 3005149
• NSC Number: 677500

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: Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Azacyclic compounds Thiols Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - Heteroaromatic compound - Organic nitroso compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Arylthiol - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 173.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 172.99 Da
• Monoisotopic Mass: 172.99 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 272.000
• 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