Thiazolo[5,4-d]pyrimidine-5,7-diol - ≥95% , CAS No.5082-82-6

CAS: 5082-82-6 Cat. No.: T697209 Molecular Weight: 169.16 EC Number: 891-756-8 PubChem CID: 293730

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(S1)NC(=O)NC2=O
• IUPAC Name: 4H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
• InChIKey: XYKSLGUQLMACHQ-UHFFFAOYSA-N
• INCHI: 1S/C5H3N3O2S/c9-3-2-4(11-1-6-2)8-5(10)7-3/h1H,(H2,7,8,9,10)
• Isomeric SMILES: C1=NC2=C(S1)NC(=O)NC2=O
• PubChem CID: 293730
• Molecular Weight: 169.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class 1,3-thiazolo[5,4-d]pyrimidines
      • Subclass 7-oxo-1,3-thiazolo[5,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 1,3-thiazolo[5,4-d]pyrimidines
• Subclass: 7-oxo-1,3-thiazolo[5,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-oxo-1,3-thiazolo[5,4-d]pyrimidines
• Alternative Parents: Pyrimidones Vinylogous amides Thiazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-oxo-1,3-thiazolo[5,4-d]pyrimidine - Pyrimidone - Pyrimidine - Azole - Thiazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-oxo-1,3-thiazolo[5,4-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a 1,3-thiazolo[5,4-d]pyrimidine ring system that carries an oxo group at the 7-position. 1,3-thiazolo[5,4-d]pyrimidine consists of a 1,3-thiazole ring fused to but not sharing a nitrogen atom with a pyrimidine ring.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 169.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.995 Da
• Monoisotopic Mass: 168.995 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 220.000
• 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