2-Thiothymidine - ≥97% , CAS No.28585-51-5

CAS: 28585-51-5 Cat. No.: T701436 PubChem CID: 3005944

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CN(C(=S)NC1=O)C2CC(C(O2)CO)O
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
• InChIKey: PISWNSOQFZRVJK-XLPZGREQSA-N
• INCHI: 1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1
• Isomeric SMILES: CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
• Alternate CAS: 28585-51-5
• PubChem CID: 3005944
• MeSH Entry Terms: 2'-deoxy-2-thiothymidine;2-thiothymidine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: 2-Thiopyrimidines Pyrimidinethiones Pyrimidones Hydropyrimidines Oxolanes Vinylogous amides Heteroaromatic compounds Thioureas Lactams Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Hydropyrimidine - Pyrimidine - Oxolane - Heteroaromatic compound - Vinylogous amide - Lactam - Secondary alcohol - Thiourea - Azacycle - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 258.300 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 258.067 Da
• Monoisotopic Mass: 258.067 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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