Inarigivir soproxil - ≥97% , CAS No.942123-43-5

CAS: 942123-43-5 Cat. No.: I412337 Molecular Weight: 703.62

GRADE & PURITY ≥97%

Synonyms

(((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl)oxy)phosphoryl)thio)methyl isopropyl carbonate | AKOS032944878 | Ina

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Inarigivir soproxil Inarigivir soproxil (GS 9992, SB 9200) is an oral agonist of innate immunity that is believed to act via the activation of the RIG-I and NOD2 pathways. Inarigivir soproxil has broad-spectrum antiviral activity against RNA viruses with EC50 of 2.2 μM and 1.0 μM for HCV 1a and HCV 1b.

Specifications

Synonyms

(((((2R, 3S, 5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)(((2R, 3R, 4R, 5R)-5-(2, 4-dioxo-3, 4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl)oxy)phosphoryl)thio)methyl isopropyl carbonate | AKOS032944878 | Ina

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Inarigivir soproxil (GS 9992, SB 9200) is an oral agonist of innate immunity that is believed to act via the activation of the RIG-I and NOD2 pathways. Inarigivir soproxil has broad-spectrum antiviral activity against RNA viruses with EC50 of 2.2 μM and 1

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.

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)OCSP(=O)(OCC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O)OC4C(OC(C4OC)N5C=CC(=O)NC5=O)CO
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• InChIKey: CJCYTUJOSMYXLE-JDLSZIHUSA-N
• INCHI: 1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1
• Isomeric SMILES: CC(C)OC(=O)OCSP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[C@@H]4[C@H](O[C@H]([C@@H]4OC)N5C=CC(=O)NC5=O)CO
• Molecular Weight: 703.62
• Reaxy-Rn: 26423187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26423187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: 6-aminopurines Aminopyrimidines and derivatives Pyrimidones Carbonic acid diesters Hydropyrimidines Primary aromatic amines Imidolactams Monosaccharides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Oxolanes Lactams Secondary alcohols Ureas Oxacyclic compounds Azacyclic compounds Dialkyl ethers Sulfenyl compounds Organothiophosphorus compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - 6-aminopurine - Purine - Imidazopyrimidine - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Imidolactam - N-substituted imidazole - Carbonic acid diester - Pyrimidine - Primary aromatic amine - Monosaccharide - Heteroaromatic compound - Imidazole - Vinylogous amide - Azole - Oxolane - Lactam - Carbonic acid derivative - Secondary alcohol - Urea - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organothiophosphorus compound - Organopnictogen compound - Amine - Alcohol - Organic nitrogen compound - Carbonyl group - Organic oxide - Primary amine - Primary alcohol - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• 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)

HFF (3142 Activities)

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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Hepatitis B virus (7925 Activities)

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Vero (26788 Activities)

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Liver microsome (341 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (142.12 mM); Ethanol: 60 mg/mL (85.27 mM); Water: 25 mg/mL (35.53 mM)
• Molecular Weight: 703.600 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 15
• Exact Mass: 703.167 Da
• Monoisotopic Mass: 703.167 Da
• Topological Polar Surface Area: 284.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1