Floxuridine(50-91-9) IR2

Molecular FormulaC9H11FN2O5

Molecular Weight246.19

InChIInChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-N

SmilesOC[C@H]1O[C@@H](N2C=C(F)C(=O)NC2=O)C[C@@H]1O

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Mass

MS-IW-4949          
2'-deoxy-5-fluorouridine
C9H11FN2O5          (Mass of molecular ion:    246)

   Source Temperature: 180 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      15.0       1.4
      17.0       1.6
      18.0       8.5
      19.0       3.0
      26.0       1.1
      27.0       7.1
      28.0      33.7
      29.0       7.9
      30.0       1.2
      31.0      11.2
      32.0       2.1
      33.0       1.0
      38.0       1.7
      39.0       7.4
      40.0       2.6
      41.0       8.6
      42.0       7.7
      43.0      17.5
      44.0      17.0
      45.0      25.0
      46.0       1.0
      47.0       3.2
      51.0       1.7
      52.0       1.1
      53.0       4.6
      54.0       2.1
      55.0       6.4
      56.0       1.8
      57.0      12.2
      58.0       7.1
      59.0       8.3
      60.0      30.5
      61.0       1.8
      68.0       4.8
      69.0      10.6
      70.0       7.3
      71.0      12.7
      72.0       2.2
      73.0      29.2
      74.0       2.2
      81.0      13.6
      82.0       2.6
      84.0       1.3
      85.0       6.8
      86.0       2.9
      87.0      51.9
      88.0       7.0
      97.0      10.8
      98.0      12.1
      99.0      16.7
     100.0       2.0
     112.0       1.6
     113.0       1.1
     114.0       8.4
     115.0       1.4
     116.0       2.0
     117.0      80.1
     118.0       4.7
     126.0       1.2
     130.0     100.0
     131.0      13.1
     132.0       1.1
     154.0       2.0
     157.0       3.4
     158.0       1.3

400 MHz in D2O

¹H NMR	399.65 MHz
C₉ H₁₁ F N₂ O₅	0.045 g : 0.5 ml D₂O
2'-deoxy-5-fluorouridine

    Assign.     Shift(ppm)

      A             8.066
      B             6.276
      C             4.468
      D             4.053
      E     *1      3.855
      F     *1      3.789
      G     *2      2.428
      J     *2      2.340
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3227.05   8.075   1000
   3223.88   8.067     74
   3220.46   8.059    993
   2512.08   6.286    212
   2510.74   6.283    214
   2505.49   6.270    420
   2504.03   6.266    403
   2498.90   6.253    221
   2497.44   6.250    203
   1792.72   4.486    182
   1788.94   4.477    358
   1786.13   4.470    266
   1785.16   4.467    259
   1782.35   4.460    367
   1778.44   4.450    191
   1625.61   4.068    201
   1621.95   4.059    417
   1621.09   4.057    368
   1617.31   4.047    448
   1613.65   4.038    215
   1550.78   3.881    280
   1547.36   3.872    269
   1538.33   3.850    616
   1534.79   3.841    534
   1520.87   3.806    582
   1516.11   3.794    543
   1508.42   3.775    290
   1503.66   3.763    260
    985.11   2.465    143
    981.08   2.455    152
    978.76   2.450    162
    974.61   2.439    164
    970.95   2.430    301
    966.92   2.420    306
    964.48   2.414    285
    960.45   2.404    272
    946.53   2.369    265
    939.94   2.352    467
    933.11   2.335    308
    925.66   2.317    239
    918.95   2.300    131

in D2O