2′-Deoxy-4′-C-ethynyl-2-fluoroadenosine
C12H12FN5O3
865363-93-5 Copyright (C) 2025 ACS
 21 23  0  0  1  0  0  0  0  0999 V2000
   11.7393    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    7.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    4.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516    6.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    4.5603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9429    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    4.8207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9293    3.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  3  0  0  0  0
 20  3  1  6  0  0  0
  5  6  1  0  0  0  0
 20  5  1  1  0  0  0
 21  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 17  9  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
865363-93-5

> <ca.index.name>
Adenosine, 2′-deoxy-4′-C-ethynyl-2-fluoro-

> <molecular.formula>
C12H12FN5O3

> <smiles.canonical>
FC=1N=C(N)C=2N=CN(C2N1)C3OC(C#C)(CO)C(O)C3

> <smiles.isomeric>
NC1=C2C(N(C=N2)[C@@H]3O[C@](C#C)(CO)[C@@H](O)C3)=NC(F)=N1

> <molecular.weight>
293.25

> <melting.point.experimental>
221.0-222.0 °C (decomp)

> <boiling.point.predicted>
669.190±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.720±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.110±0.60    Most Acidic Temp: 25 °C

$$$$
