1-(2'-O,4-C-Methylene-beta-D-ribofuranosyl)thymine , CAS No.206055-67-6

CAS: 206055-67-6 Cat. No.: O1007614 EC Number: 687-831-8 PubChem CID: 10221080

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: CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO)O
• IUPAC Name: 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• InChIKey: TYYUAZVXLRMUMN-SZVQBCOZSA-N
• INCHI: 1S/C11H14N2O6/c1-5-2-13(10(17)12-8(5)16)9-6-7(15)11(3-14,19-9)4-18-6/h2,6-7,9,14-15H,3-4H2,1H3,(H,12,16,17)/t6-,7+,9-,11+/m1/s1
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O
• Alternate CAS: 206055-67-6
• PubChem CID: 10221080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pyrimidones 1,4-dioxanes Monosaccharides Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - Pyrimidone - Para-dioxane - Hydropyrimidine - Monosaccharide - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Oxolane - Urea - Secondary alcohol - Lactam - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Azacycle - Ether - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organonitrogen compound - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• 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: 270.240 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 270.085 Da
• Monoisotopic Mass: 270.085 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 478.000
• 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