Molnupiravir (EIDD-2801) - Moligand™, ≥99% , CAS No.2349386-89-4

CAS: 2349386-89-4 Cat. No.: M406650 Fórmula: C₁₃H₁₉N₃O₇ Peso molecular: 329.31 Número CE: 859-180-1

GRADE & PURITY Moligand™, ≥99%

Synonyms

EIDD2801 | EIDD-2801 | Molnupiravir [INN] | SARS-CoV-2 antiviral agents: molnupiravir | A936190 | Lagevrio | DTXSID501028058 | ((2R,3S,4R,5R)-3,4-dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

EIDD2801 | EIDD-2801 | Molnupiravir [INN] | SARS-CoV-2 antiviral agents: molnupiravir | A936190 | Lagevrio | DTXSID501028058 | ((2R,3S,4R,5R)-3,4-dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate

Especificações e pureza

Moligand™, ≥99%

Mecanismos bioquímicos e fisiológicos

EIDD-2801 is 5′-isopropylester prodrug form of the antiviral ribonucleoside analog N4-hydroxycytidine (NHC, EIDD-1931) with known anti-viral activity against SARS-CoV, SARS-CoV-2, RSV, influenza A & B (IAV & IBV), HCV, pestivirus, bovine viral diarrhoea v

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥99%

Propriedades do produto

• hba_count: 7
• Contagem HBD: 4
• Ligação rotativa: 6

Nomes e identificadores

• Pubchem Sid: 504773602
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773602
• Sorrisos canónicos: CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)NO)O)O
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
• InChIKey: HTNPEHXGEKVIHG-QCNRFFRDSA-N
• INCHI: 1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
• SMILES isoméricas: CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O
• Peso molecular: 329.31
• Reaxy-Rn: 38838818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38838818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Classe Pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Pyrimidine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine nucleosides
• Alternative Parents: Glycosylamines Arylhydroxamates Pyrimidones Monosaccharides Imidolactams Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Carboxylic acid esters 1,2-diols Oxacyclic compounds N-organohydroxylamines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - N-glycosyl compound - Glycosyl compound - Arylhydroxamate - Pyrimidone - Imidolactam - Pyrimidine - Monosaccharide - Hydropyrimidine - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - 1,2-diol - Oxacycle - Azacycle - N-organohydroxylamine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrimidine nucleosides. These are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
• 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

Alvos associados (não humanos)

Influenza B virus (2113 Activities)

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Influenza A virus (11224 Activities)

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BHK-21 (725 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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dengue virus type 2 (2400 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: In DMSO, the highest concentration (mg/mL) : 66, the highest concentration (mM) : 200.42; in Ethanol, the highest concentration (MG/ML) : 22, the highest concentration (mM) : 66.81; in water, the highest concentration (mg/mL) : 20, the highest concentrati
• Peso molecular: 329.310 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 329.122 Da
• Monoisotopic Mass: 329.122 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 534.000
• 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

Referências

1. Kangning Sun, Peizhuo Han, Changlin Yao, Yaning Zhao, Chuanchi Zhang, Yao Zhang, Jingke Jiang, Lei Wang.  (2024)  Surface Accelerates Crystal Nucleation: The Case of Molnupiravir.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.4c00650]

2. Peizhuo Han, Lei Wang, Shuhong Song, Changlin Yao, Xutang Tao, Guanying Xie, Huimin Li, Yaqian Qu, Hongshuai Wang, Zeliang Gao, Yanyan Sun, Huachang Wu, Weiguo Song.  (2024)  Polymorphs and Solvates of Molnupiravir: Crystal Structures and Solid Forms Transformation Analysis.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.4c00376]

3. Peizhuo Han, Lei Wang, Huimin Li, Changlin Yao, Yaqian Qu, Xu Zhang, Hanlin Zhao, Yaqi Ren, Bozhang Li, Lufeng Xu, Weiguo Song, Xutang Tao.  (2025)  The new cocrystal of molnupiravir-caprolactam discovered by melt crystallization with improved tableting properties.  INTERNATIONAL JOURNAL OF PHARMACEUTICS,      [PMID:40318832] [10.1016/j.ijpharm.2025.125661]