Islatravir - ≥98% , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.865363-93-5, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 865363-93-5 Cat. No.: I651561 분자식: C₁₂H₁₂FN₅O₃ 분자량: 293.25 EC 번호: 858-586-6 PubChem CID: 6483431

GRADE & PURITY ≥98%

Synonyms

EFdA | MFCD00037190 | MS-24188 | 4'-E-d2-FA | (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol | Adenosine, 2'-deoxy-4'-C-ethynyl-2-fluoro- | 1,4-Bis-aminomethylbenzen [Czech] | Islatravir [USAN] | SCHEMBL2528556 | MK8591 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

EFdA | MFCD00037190 | MS-24188 | 4'-E-d2-FA | (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol | Adenosine, 2'-deoxy-4'-C-ethynyl-2-fluoro- | 1,4-Bis-aminomethylbenzen [Czech] | Islatravir [USAN] | SCHEMBL2528556 | MK8591 |

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Islatravir (MK-8591) is a potent anti- HIV-1 agent, acting as a nucleoside reverse transcriptase inhibitor, with EC 50 s of 0.068 nM, 3.1 nM and 0.15 nM for HIV-1 (WT), HIV-1 (M184V), HIV-1 (MDR), respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

순수함

≥98%

제품 특성

• ALogP: -0.6

이름과 식별자

• Pubchem Sid: 528764964
• 정식 스마일: C#CC1(C(CC(O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
• IUPAC Name: (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
• InChIKey: IKKXOSBHLYMWAE-QRPMWFLTSA-N
• INCHI: 1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
• 이성체 SMILES: C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
• 대체 CAS: 865363-93-5
• PubChem CID: 6483431
• MeSH 용어: 2'-deoxy-4'-ethynyl-2-fluoroadenosine;4'-ethynyl-2-fluoro-2'-deoxyadenosine;islatravir;MK-8591;MK8591
• 분자량: 293.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: 2-halopyrimidines Aminopyrimidines and derivatives Ynones Aryl fluorides Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Acetylides Oxacyclic compounds Azacyclic compounds Primary alcohols Primary amines Organopnictogen compounds Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl fluoride - Aryl halide - Imidolactam - Ynone - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tetrahydrofuran - Secondary alcohol - Acetylide - Oxacycle - Azacycle - Organofluoride - Organohalogen compound - Primary amine - Amine - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

CCRF-CEM (65223 Activities)

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MT4 (17854 Activities)

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관련 대상(비인간)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Blood (6 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (341.01 mM; Need ultrasonic) H2O : 3.57 mg/mL (12.17 mM; ultrasonic and warming and heat to 60°C)
• 분자량: 293.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 293.092 Da
• Monoisotopic Mass: 293.092 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 459.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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