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

CAS: 475650-36-3 Cat. No.: I412336 Formule: C₂₀H₂₆N₇O₁₀PS Poids moléculaire: 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

Vue d’ensemble

Information

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528769940

Sourires canoniques

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

Isomères 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

Poids moléculaire

587.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: (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

Cibles associées (humaines)

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

Cibles associées (non humaines)

Vero (26788 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO
• Poids moléculaire: 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