Balapiravir - ≥99% , Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor, CAS No.690270-29-2, Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

CAS: 690270-29-2 Cat. No.: B126122 분자식: C₂₁H₃₀N₆O₈ 분자량: 494.5

등급 & 순도 ≥99%

Synonyms

(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-azido-2-((isobutyryloxy)methyl)tetrahydrofuran-3,4-diyl bis(2-methylpropanoate) | BALAPIRAVIR [WHO-DD] | NCGC00378751-01 | R1626 | R-1626 | 4-AMINO-1-(4-C-AZIDO-2',3',5'-TRI-O-(2-METHYLPROPANOYL)-.BETA.-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-azido-2-((isobutyryloxy)methyl)tetrahydrofuran-3,4-diyl bis(2-methylpropanoate) | BALAPIRAVIR [WHO-DD] | NCGC00378751-01 | R1626 | R-1626 | 4-AMINO-1-(4-C-AZIDO-2',3',5'-TRI-O-(2-METHYLPROPANOYL)-.BETA.-

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Balapiravir(R-1626; R 1626; Ro 4588161) is useful for Anti HCV.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

순수함

≥99%

제품 특성

ALogP

2.5

이름과 식별자

정식 스마일

CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]

IUPAC Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

InChIKey

VKXWOLCNTHXCLF-DXEZIKHYSA-N

INCHI

1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1

이성체 SMILES

CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]

분자량

494.5

Reaxy-Rn

45891954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45891954&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Tricarboxylic acids and derivatives Pyrimidones Aminopyrimidines and derivatives Monosaccharides Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Amino acids and derivatives Azo compounds Azo imides Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organic salts Organic zwitterions Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-glycosyl compound - Tricarboxylic acid or derivatives - Aminopyrimidine - Pyrimidone - Imidolactam - Hydropyrimidine - Monosaccharide - Pyrimidine - Heteroaromatic compound - Oxolane - Amino acid or derivatives - Azo compound - Azo imide - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organonitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• 설명: 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

관련 대상(인간)

POLRMT Tbio DNA-directed RNA polymerase, mitochondrial (57 Activities)

Discover Target: POLRMT

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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Hepatitis C virus (23859 Activities)

Explore this target

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 494.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 494.213 Da
• Monoisotopic Mass: 494.213 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 971.000
• 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