RO-9187 - ≥99% , CAS No.876708-03-1

CAS: 876708-03-1 Cat. No.: R127469 Formule: C₉H₁₂N₆O₅ Poids moléculaire: 284.23 PubChem CID: 11514721

GRADE & PURITY ≥99%

Synonyms

BKB70803 | RO 9187 | 4-amino-1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one | 4-amino-1-((2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one | 4-Amino-1-[(2r,3s,4s,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

BKB70803 | RO 9187 | 4-amino-1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one | 4-amino-1-((2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one | 4-Amino-1-[(2r,3s,4s,

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

RO-9187 is a potent inhibitor of HCV virus replication in the replicon system (IC(50) = 171 +/- 12 nM; CC(50) >1 mM). Pharmacokinetic studies with RO-9187 in rats and dogs showed that plasma concentrations exceeding HCV replicon IC(50)

Conditions de stockage de stockage

Store at -20°C

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

≥99%

Noms et identifiants

Sourires canoniques

C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O

IUPAC Name

4-amino-1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

InChIKey

ODLGMSQBFONGNG-XZMZPDFPSA-N

INCHI

1S/C9H12N6O5/c10-4-1-2-15(8(19)12-4)7-5(17)6(18)9(3-16,20-7)13-14-11/h1-2,5-7,16-18H,3H2,(H2,10,12,19)/t5-,6-,7+,9+/m0/s1

Isomères SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@](O2)(CO)N=[N+]=[N-])O)O

PubChem CID

11514721

Poids moléculaire

284.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pentoses Aminopyrimidines and derivatives Pyrimidones Primary aromatic amines Hydropyrimidines Imidolactams Heteroaromatic compounds Oxolanes Secondary alcohols Azo imides Azo compounds Azacyclic compounds Oxacyclic compounds Organic zwitterions Organic salts Organic oxides Primary alcohols Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-glycosyl compound - Pentose monosaccharide - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Monosaccharide - Primary aromatic amine - Pyrimidine - Imidolactam - Heteroaromatic compound - Oxolane - Azo compound - Azo imide - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Primary amine - Primary alcohol - Organic oxide - Organic zwitterion - Organonitrogen compound - Amine - Alcohol - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic 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

Cibles associées (humaines)

HeLa (62764 Activities)

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Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Hepatitis C virus (23859 Activities)

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Respiratory syncytial virus (3434 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO
• Poids moléculaire: 284.230 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 284.087 Da
• Monoisotopic Mass: 284.087 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1