5-Ethynyl-2'-deoxycytidine - ≥98%(N) , CAS No.69075-47-4

CAS: 69075-47-4 Cat. No.: E156345 Formula: C₁₁H₁₃N₃O₄ Molecular Weight: 251.24

GRADE & PURITY ≥98%(N)

Synonyms

AS-59861 | AKOS027253006 | Cytidine, 2'-deoxy-5-ethynyl- | D90593 | A900532 | MFCD22417249 | 5-Ethynyl-2'-deoxycytidine, (EdC), AldrichCPR | 5-Ethynyl-2'-deoxycytidine | SCHEMBL6906161 | DTXSID10567311 | 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydrox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-59861 | AKOS027253006 | Cytidine, 2'-deoxy-5-ethynyl- | D90593 | A900532 | MFCD22417249 | 5-Ethynyl-2'-deoxycytidine, (EdC), AldrichCPR | 5-Ethynyl-2'-deoxycytidine | SCHEMBL6906161 | DTXSID10567311 | 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydrox

Specifications & Purity

≥98%(N)

Biochemical and Physiological Mechanisms

Relatively nontoxic 2’-deoxycytidine analog. Alternative to BrdU (5-Bromo-2’-deoxyuridine) for measuring de novo DNA synthesis during S-phase. Incorporates into replicating DNA instead of its natural analog thymidine.

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(N)

Names and Identifiers

• Pubchem Sid: 504767759
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767759
• Canonical Smiles: C#CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
• IUPAC Name: 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• InChIKey: HMJSYXIPNSASJY-DJLDLDEBSA-N
• INCHI: 1S/C11H13N3O4/c1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h1,4,7-9,15-16H,3,5H2,(H2,12,13,17)/t7-,8+,9+/m0/s1
• Isomeric SMILES: C#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O
• WGK Germany: 3
• Molecular Weight: 251.24
• Reaxy-Rn: 26363431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26363431&ln=

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 Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetylides Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Tetrahydrofuran - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetylide - Azacycle - Hydrocarbon derivative - Alcohol - Organic oxide - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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

• Melt Point(°C): 190 °C(dec.)
• Molecular Weight: 251.240 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 251.091 Da
• Monoisotopic Mass: 251.091 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Frequently Asked Questions

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 69075-47-4, the molecular formula is C11H13N3O4, and the molecular weight is 251.24 g/mol. InChIKey HMJSYXIPNSASJY-DJLDLDEBSA-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.