PSI-6130 - ≥98% , CAS No.817204-33-4

CAS: 817204-33-4 Cat. No.: P127387 分子式: C₁₀H₁₄FN₃O₄ 分子量: 259.23

グレード＆純度 ≥98%

Synonyms

2'-deoxy-2'-fluoro-2'-C-methylcytidine | PSI 6130 | 1-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)-4-imino-3,4-dihydropyrimidin-2(1H)-one | HY-10165 | SCHEMBL212818 | 05J68784G1 | 2,4-Dinitrobenzenesulfenyl chloride, 9

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

PSI-6130はHCV NS5Bポリメラーゼに対する強力かつ選択的な阻害剤である。

仕様

同義語

2'-deoxy-2'-fluoro-2'-C-methylcytidine | PSI 6130 | 1-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)-4-imino-3,4-dihydropyrimidin-2(1H)-one | HY-10165 | SCHEMBL212818 | 05J68784G1 | 2,4-Dinitrobenzenesulfenyl chloride, 9

仕様と純度

≥98%

生化学的・生理学的メカニズム

PSI-6130(R 1656)は、C 型肝炎ウイルスのヌクレオシド阻害剤です。PSI-6130(R 1656)は抗ウイルス剤に有用である。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

488195829

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195829

カノニカル・スマイル

CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)F

IUPAC Name

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

InChIKey

NYPIRLYMDJMKGW-VPCXQMTMSA-N

INCHI

1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1

異性体SMILES

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

分子量

259.23

Reaxy-Rn

24939934

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24939934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 分類 Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Secondary alcohols Fluorohydrins Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Primary alcohols Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Oxolane - Fluorohydrin - Halohydrin - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• 説明: 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

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関連ターゲット（非人間）

Cda Cytidine deaminase (37 Activities)

Discover Target: Cda

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Uck1 Uridine-cytidine kinase 1 (5 Activities)

Discover Target: Uck1

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

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Hepatitis C virus (23859 Activities)

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Rhesus monkey (3147 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Serum (58 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO
• 分子量: 259.230 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.097 Da
• Monoisotopic Mass: 259.097 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 427.000
• 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