Celgosivir - ≥98% , Alpha glucosidase inhibitor, CAS No.121104-96-9, Alpha glucosidase inhibitor

CAS: 121104-96-9 Cat. No.: C357116 분자식: C₁₂H₂₁NO₅ 분자량: 259.3

GRADE & PURITY ≥98%

Synonyms

DB06580 | (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate | 6-O-Butanoylcastanospermine | BuCast | SCHEMBL135812 | VIR-222 | 6-Butyryl castanospermine | MBI 3253; MDL 28574; MX3253 | Butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Celgosivir is an α-glucosidase I inhibitor that can be studied for its potential use in the treatment of HCV infection.

Specifications

동의어

DB06580 | (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate | 6-O-Butanoylcastanospermine | BuCast | SCHEMBL135812 | VIR-222 | 6-Butyryl castanospermine | MBI 3253; MDL 28574; MX3253 | Butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizi

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Alpha glucosidase inhibitor

순수함

≥98%

제품 특성

• ALogP: -0.8

이름과 식별자

• 정식 스마일: CCCC(=O)OC1CN2CCC(C2C(C1O)O)O
• IUPAC Name: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
• InChIKey: HTJGLYIJVSDQAE-VWNXEWBOSA-N
• INCHI: 1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
• 이성체 SMILES: CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
• 분자량: 259.3
• Reaxy-Rn: 13566658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13566658&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizidines
• Alternative Parents: Fatty acid esters Piperidines N-alkylpyrrolidines Trialkylamines Secondary alcohols Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Polyols Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indolizidine - Fatty acid ester - Piperidine - N-alkylpyrrolidine - Fatty acyl - Pyrrolidine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Polyol - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
• 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(비인간)

dengue virus type 4 (242 Activities)

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dengue virus type 1 (258 Activities)

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dengue virus type 2 (2400 Activities)

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dengue virus type 3 (207 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO.
• 굴절률: n20D1.57 (Predicted)
• 끓는점(°C): 422.9° C
• 녹는점(°C): 147.02° C
• 분자량: 259.300 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.142 Da
• Monoisotopic Mass: 259.142 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 121104-96-9, the molecular formula is C12H21NO5, and the molecular weight is 259.3 g/mol. InChIKey HTJGLYIJVSDQAE-VWNXEWBOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.