5-(1-Propynyl)-2'-o-methyluridine - ≥97% , CAS No.179817-95-9

CAS: 179817-95-9 Cat. No.: P1249061 PubChem CID: 22856727

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OC
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
• InChIKey: KPJZKNCZUWDUIF-DNRKLUKYSA-N
• INCHI: 1S/C13H16N2O6/c1-3-4-7-5-15(13(19)14-11(7)18)12-10(20-2)9(17)8(6-16)21-12/h5,8-10,12,16-17H,6H2,1-2H3,(H,14,18,19)/t8-,9-,10-,12-/m1/s1
• Isomeric SMILES: CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC
• Alternate CAS: 179817-95-9
• PubChem CID: 22856727

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 Monosaccharides Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - Pyrimidone - Hydropyrimidine - Monosaccharide - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Oxolane - Urea - Secondary alcohol - Lactam - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Organic oxide - 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: 296.280 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 296.101 Da
• Monoisotopic Mass: 296.101 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 545.000
• 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