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C₁₂H₁₂FN₅O₃CAS 865363-93-5293.26 g/mol

Open in Covalent MOL file

Alcohol Alkyne Aryl halide Ether Primary 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 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2
Stereocentres: R, R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H371 May cause damage to organs100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P316, P308+P316, P319, P321, P330, P405, P501

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

5 names

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

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