2'-Deoxy-4'-ethynyl-2-fluoroadenosine

Category	Human immunodeficiency Virus (HIV)
CAS	865363-93-5
Description	Islatravir (MK-8591) is a potent anti-HIV-1 agent, acting as a nucleoside reverse transcriptase inhibitor, with EC50s of 0.068 nM, 3.1 nM and 0.15 nM for HIV-1 (WT), HIV-1 (M184V), HIV-1 (MDR), respectively.

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Product Information

Synonyms	EFdA; 4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine
IUPAC Name	(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Molecular Weight	293.25
Molecular Formula	C12H12FN5O3
Canonical SMILES	C#CC1(C(CC(O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
InChI	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
InChIKey	IKKXOSBHLYMWAE-QRPMWFLTSA-N
Boiling Point	669.2±65.0 °C(Predicted)
Melting Point	220.0-221.4 °C (dec.)
Purity	99.94%
Density	1.72±0.1 g/cm3(Predicted)
Solubility	In Vitro: 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) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.08 mg/mL (7.09 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CD in saline) Solubility: ≥ 2.08 mg/mL (7.09 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.08 mg/mL (7.09 mM); Clear solution 4.Add each solvent one by one:PBS Solubility: 1.35 mg/mL (4.60 mM); Clear solution; Need ultrasonic 5.Add each solvent one by one:5% DMSO >> 40%PEG300 >> 5%Tween-80 >> 50% saline Solubility: ≥ 1.1 mg/mL (3.75 mM); Clear solution 6.Add each solvent one by one:5% DMSO >> 95% (20%SBE-β-CD in saline) Solubility: ≥ 1.1 mg/mL (3.75 mM); Clear solution
Appearance	White to off-white (Solid)
Application	Enzyme Inhibitors
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	459
Exact Mass	293.09241742
Target	HIV; Reverse Transcriptase
XLogP3-AA	-0.6