Inarigivir - ≥98% , CAS No.475650-36-3

CAS: 475650-36-3 Cat. No.: I412336 Molecular Weight: 587.5 PubChem CID: 6912016

GRADE & PURITY ≥98%

Synonyms

DB15062 | PD132575 | SB-40 | AKOS040759116 | EX-A3427 | TQ0A9FIV71 | D70024 | 2'-O-Methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine | Inarigivir(ORI-9020,SB-9000) | 1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Inarigivir (SB9000, ORI-9020, SB-40) is a dinucleotide that significantly reduces liver HBV DNA in transgenic mice expressing hepatitis B virus.

Specifications

Synonyms

DB15062 | PD132575 | SB-40 | AKOS040759116 | EX-A3427 | TQ0A9FIV71 | D70024 | 2'-O-Methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine | Inarigivir(ORI-9020, SB-9000) | 1-[(2R, 3R, 4R, 5R)-4-[[(2R, 3S, 5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Inarigivir (SB9000, ORI-9020, SB-40) is a dinucleotide that significantly reduces liver HBV DNA in transgenic mice expressing hepatitis B virus.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• InChIKey: LYMICVBGNUEHGE-FUQPUAIBSA-N
• INCHI: 1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1
• Isomeric SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O
• PubChem CID: 6912016
• Molecular Weight: 587.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class (3'->5')-dinucleotides and analogues
      • Subclass (3'->5')-dinucleotide phosphorothioates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: (3'->5')-dinucleotides and analogues
• Subclass: (3'->5')-dinucleotide phosphorothioates
• Intermediate Tree Nodes: Not available
• Direct Parent: (3'->5')-dinucleotide phosphorothioates
• Alternative Parents: Purine 2'-deoxyribonucleosides Glycosylamines 6-aminopurines Thiophosphate diesters Pyrimidones Aminopyrimidines and derivatives Primary aromatic amines Hydropyrimidines Imidolactams N-substituted imidazoles Monosaccharides Vinylogous amides Heteroaromatic compounds Oxolanes Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: (3'->5')-dinucleotide phosphorothioate - Purine 2'-deoxyribonucleoside - Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Pyrimidone - Thiophosphate diester - Hydropyrimidine - Monosaccharide - N-substituted imidazole - Thiophosphoric acid ester - Primary aromatic amine - Pyrimidine - Organic thiophosphoric acid or derivatives - Imidolactam - Heteroaromatic compound - Vinylogous amide - Oxolane - Azole - Imidazole - Urea - Secondary alcohol - Lactam - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alcohol - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as (3'->5')-dinucleotide phosphorothioates. These are compounds consisting of two ribose moieties connected one 5',3'-phosphomonothioic acid O,O'-diester bond. Each ribose unit is N-linked to a nucleic base or an analogue thereof.
• 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

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

Associated Targets(non-human)

Vero (26788 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 587.500 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 587.12 Da
• Monoisotopic Mass: 587.12 Da
• Topological Polar Surface Area: 258.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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