[(4,6-Dihydroxypyrimidin-2-YL)thio]acetic acid - ≥95% , CAS No.381678-33-7

CAS: 381678-33-7 Cat. No.: D1060574 Molecular Weight: 202.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(NC1=O)SCC(=O)O)O
• IUPAC Name: 2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• InChIKey: YTJOPYHZSBFXSN-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O4S/c9-3-1-4(10)8-6(7-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H2,7,8,9,10)
• Molecular Weight: 202.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Pyrimidones Hydroxypyrimidines Hydropyrimidines Vinylogous acids Heteroaromatic compounds Lactams Sulfenyl compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Pyrimidone - Alkylarylthioether - Hydroxypyrimidine - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous acid - Lactam - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: 202.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 202.005 Da
• Monoisotopic Mass: 202.005 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 310.000
• 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