Torcitabine - ≥99% , CAS No.40093-94-5

CAS: 40093-94-5 Cat. No.: T649342 Formula: C₉H₁₃N₃O₄ Molecular Weight: 227.22

GRADE & PURITY ≥99%

Synonyms

HY-W020729 | 1-(2-Deoxypentofuranosyl)-4-imino-1,4-dihydropyrimidin-2-ol | .beta.-L-2'dCyd | 2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)- | DTXSID30960542 | SCHEMBL639556 | LdC | L-dC | TORCITABINE [INN] | 4-amino-1-((2S,4R,5S)-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Torcitabine (2'-Deoxy-L-cytidine) is an antiviral agent. Torcitabine has the potential for chronic hepatitis B virus infection treatment.

In Vitro

Torcitabine (2'-Deoxy-L-cytidine) shows greater inhibition of first strand than second strand DNA synthesis. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

HY-W020729 | 1-(2-Deoxypentofuranosyl)-4-imino-1,4-dihydropyrimidin-2-ol | .beta.-L-2'dCyd | 2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)- | DTXSID30960542 | SCHEMBL639556 | LdC | L-dC | TORCITABINE [INN] | 4-amino-1-((2S,4R,5S)-4

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Torcitabine (2'-Deoxy-L-cytidine) is an antiviral agent. Torcitabine has the potential for chronic hepatitis B virus infection treatment.

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.

Purity

≥99%

Names and Identifiers

Canonical Smiles

C1C(C(OC1N2C=CC(=NC2=O)N)CO)O

IUPAC Name

4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

InChIKey

CKTSBUTUHBMZGZ-CHKWXVPMSA-N

INCHI

1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1

Isomeric SMILES

C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O

Alternate CAS

40093-94-5

MeSH Entry Terms

1-(2-deoxy-beta-L-erythropentafuranosyl)-5-methyl-2,4(1H)-pyrimidinone;Torcitabine

Molecular Weight

227.22

Reaxy-Rn

14609546

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14609546&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 Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Azacycle - Oxacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - 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: pyrimidine 2'-deoxyribonucleoside

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

Associated Targets(Human)

TK1 Tchem Thymidine kinase, cytosolic (627 Activities)

Discover Target: TK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : 250 mg/mL (1100.26 mM; Need ultrasonic) DMSO : 250 mg/mL (1100.26 mM; Need ultrasonic)
• Molecular Weight: 227.220 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 227.091 Da
• Monoisotopic Mass: 227.091 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 355.000
• 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

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 40093-94-5, the molecular formula is C9H13N3O4, and the molecular weight is 227.22 g/mol. InChIKey CKTSBUTUHBMZGZ-CHKWXVPMSA-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.