(E)-5-(2-carbomethoxyvinyl)-2'-deoxyuridine - ≥97% , CAS No.86163-17-9

CAS: 86163-17-9 Cat. No.: E1287262 Molecular Weight: 312.28 PubChem CID: 6479134

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
• IUPAC Name: methyl (E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
• InChIKey: RKTRMSPWWLPPAY-YJCWOPNRSA-N
• INCHI: 1S/C13H16N2O7/c1-21-11(18)3-2-7-5-15(13(20)14-12(7)19)10-4-8(17)9(6-16)22-10/h2-3,5,8-10,16-17H,4,6H2,1H3,(H,14,19,20)/b3-2+/t8-,9+,10+/m0/s1
• Isomeric SMILES: COC(=O)/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
• PubChem CID: 6479134
• Molecular Weight: 312.28

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: Pyrimidones Fatty acid esters Hydropyrimidines Vinylogous amides Oxolanes Enoate esters Heteroaromatic compounds Methyl esters Ureas Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Fatty acid ester - Pyrimidone - Hydropyrimidine - Pyrimidine - Fatty acyl - Oxolane - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Lactam - Urea - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Carbonyl group - 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: 312.270 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 312.096 Da
• Monoisotopic Mass: 312.096 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1