2’-Deoxy-2’-fluoro-b-D-arabinocytidine - Moligand™, ≥95% , CAS No.56632-83-8

CAS: 56632-83-8 Cat. No.: A695972 Molecular Weight: 245.21

GRADE & PURITY Moligand™, ≥95%

Synonyms

4-amino-1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one | 4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

2’-Deoxy-2’-fluoro-b-D-arabinocytidine is a purine nucleoside analog. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc.

Specifications

Synonyms

4-amino-1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one | 4-Amino-1-((2R, 3S, 4R, 5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)F
• IUPAC Name: 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• InChIKey: NVZFZMCNALTPBY-PXBUCIJWSA-N
• INCHI: 1S/C9H12FN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1
• Isomeric SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
• Molecular Weight: 245.21
• Reaxy-Rn: 24724908
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24724908&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 Hydropyrimidines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Fluorohydrins Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organopnictogen compounds Primary alcohols Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tetrahydrofuran - Fluorohydrin - Halohydrin - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Alkyl halide - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alcohol - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

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CCRF-CEM (65223 Activities)

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Huh-7 (12904 Activities)

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Associated Targets(non-human)

Human alphaherpesvirus 2 (4932 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Hepatitis C virus (23859 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 245.210 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 245.081 Da
• Monoisotopic Mass: 245.081 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 386.000
• 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