2'-O-Methyl-2-thiouridine , CAS No.113886-72-9

CAS: 113886-72-9 Cat. No.: O952041 PubChem CID: 10423457

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: COC1C(C(OC1N2C=CC(=O)NC2=S)CO)O
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• InChIKey: WARUUAMZJXEUEA-ZOQUXTDFSA-N
• INCHI: 1S/C10H14N2O5S/c1-16-8-7(15)5(4-13)17-9(8)12-3-2-6(14)11-10(12)18/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,18)/t5-,7-,8-,9-/m1/s1
• Isomeric SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=S)CO)O
• Alternate CAS: 113886-72-9
• PubChem CID: 10423457
• MeSH Entry Terms: 2'-O-methyl-2-thiouridine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine nucleosides
• Alternative Parents: Glycosylamines Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Monosaccharides Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Thioureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Hydropyrimidine - Monosaccharide - Pyrimidine - Heteroaromatic compound - Oxolane - Vinylogous amide - Lactam - Thiourea - Secondary alcohol - Azacycle - Oxacycle - Ether - Organoheterocyclic compound - Dialkyl ether - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine nucleosides. These are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
• 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: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 274.062 Da
• Monoisotopic Mass: 274.062 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 388.000
• 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