TFA-aa-dU - ≥95% , CAS No.115794-55-3

CAS: 115794-55-3 Cat. No.: T1298521 PubChem CID: 10959831

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1C(C(OC1N2C=C(C(=O)NC2=O)C=CCNC(=O)C(F)(F)F)CO)O

IUPAC Name

2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide

InChIKey

MBPYSSRDTGXWJD-HFVMFMDWSA-N

INCHI

1S/C14H16F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h1-2,5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/b2-1+/t8-,9+,10+/m0/s1

Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CNC(=O)C(F)(F)F)CO)O

PubChem CID

10959831

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 Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary carboxylic acid amides Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Primary alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Oxolane - Vinylogous amide - Carboxamide group - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Urea - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxide - Alkyl halide - Carbonyl group - Alkyl fluoride - 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: 379.290 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 379.099 Da
• Monoisotopic Mass: 379.099 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 648.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 115794-55-3. InChIKey MBPYSSRDTGXWJD-HFVMFMDWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.