BMS 986094 - ≥98%(HPLC) , Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor, CAS No.1234490-83-5, Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

CAS: 1234490-83-5 Cat. No.: B288763 分子式: C₃₀H₃₉N₆O₉P 分子量: 658.65

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID00154017 | AS-74509 | BMS 986094 | INX08189 | INX-08189 | 62F4AD749Y | 2,2-dimethylpropyl (2S)-2-[({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(2-imino-6-methoxy-3,9-dihydro-2H-purin-9-yl)-4-methyloxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propano

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

DTXSID00154017 | AS-74509 | BMS 986094 | INX08189 | INX-08189 | 62F4AD749Y | 2,2-dimethylpropyl (2S)-2-[({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(2-imino-6-methoxy-3,9-dihydro-2H-purin-9-yl)-4-methyloxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propano

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent hepatitis C virus (HCV) replication inhibitor (EC50= 35 nM). Is rapidly metabolized in primary human hepatocytes to 2'-C-methyl guanosine triphosphate, an inhibitor of HCV RNA-dependent RNA polymerase NS5b. Displays 10-fold reduction in potency in

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

純度

≥98%(HPLC)

製品の性質

• ALogP: 2.8

名前と識別子

• カノニカル・スマイル: CC(C(=O)OCC(C)(C)C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• InChIKey: YFXGICNMLCGLHJ-RSKRLRQZSA-N
• INCHI: 1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
• 異性体SMILES: C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
• 分子量: 658.65
• Reaxy-Rn: 51050972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51050972&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Glycosylamines Pentoses Naphthalenes Hypoxanthines Phosphoric diester monoamides Alkyl aryl ethers Aminopyrimidines and derivatives Organic phosphoramides N-substituted imidazoles Tertiary alcohols Oxolanes Heteroaromatic compounds Secondary alcohols 1,2-diols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Glycosyl compound - N-glycosyl compound - Naphthalene - Hypoxanthine - Pentose monosaccharide - Imidazopyrimidine - Purine - Phosphoric diester monoamide - Alkyl aryl ether - Aminopyrimidine - Organic phosphoric acid derivative - Monosaccharide - Phosphoric acid ester - Organic phosphoric acid amide - Benzenoid - N-substituted imidazole - Pyrimidine - Azole - Oxolane - Heteroaromatic compound - Imidazole - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - 1,2-diol - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 65.86, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 65.86, Max Conc. mM: 100
• 分子量: 658.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 13
• Exact Mass: 658.252 Da
• Monoisotopic Mass: 658.252 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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