chempirical

Islatravir

C12H12FN5O3CAS 865363-93-5293.26 g/mol

Open in Covalent MOL file
HOONNNH2NFNHO
AlcoholAlkyneAryl halideEtherPrimary amine

Properties

Molecular formula
C12H12FN5O3
Molar mass
293.26 g/mol
Exact mass
293.0924 Da
Melting point
220–221.4 °C (decomposes)
logP
-0.81Crippen estimate
Polar surface area
119.3 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
2
Stereocentres
R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
865363-93-5
SMILES
C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIKey
IKKXOSBHLYMWAE-QRPMWFLTSA-N
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

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Names and synonyms

4 names
  • Adenosine, 2′-deoxy-4′-C-ethynyl-2-fluoro-
  • 2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine
  • 4′-Ethynyl-2-fluoro-2′-deoxyadenosine
  • MK 8591

Work with Islatravir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Fluoroadenosine146-78-147 % similar Fludarabine21679-14-147 % similar Fludarabine phosphate75607-67-940 % similar Cladribine4291-63-839 % similar 2′,3′,5′-Tri-O-acetyl-2-fluoroadenosine15811-32-236 % similar Deoxyadenosine958-09-834 % similar Clofarabine123318-82-133 % similar 2-Chloroadenosine146-77-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia