1-(4'-Thio-beta-ribofuranosyl)thymine - ≥95% , CAS No.6741-71-5

CAS: 6741-71-5 Cat. No.: T978090 PubChem CID: 6455470

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CN(C(=O)NC1=O)C2C(C(C(S2)CO)O)O
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
• InChIKey: CKHFVQVATAWGSH-JXOAFFINSA-N
• INCHI: 1S/C10H14N2O5S/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](S2)CO)O)O
• Alternate CAS: 6741-71-5
• PubChem CID: 6455470
• MeSH Entry Terms: 1-(4'-thio-beta-ribofuranosyl)thymine;1-ribo-4'-thiothymine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass Thionucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Thionucleosides
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous amides Thiolanes Heteroaromatic compounds Ureas Secondary alcohols Lactams Dialkylthioethers Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine thionucleoside - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Thiolane - Vinylogous amide - Lactam - Secondary alcohol - Urea - Azacycle - Thioether - Organoheterocyclic compound - Dialkylthioether - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thionucleosides. These are nucleoside analogues that contain a thiolane or a thietane that is 1,3-disubstituted with a hydroxyl group and pyrimidine or purine base, at the 1- and 3-position, respectively.
• 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: 274.300 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 274.062 Da
• Monoisotopic Mass: 274.062 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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