54-42-2

Idoxuridine(54-42-2) MS

Molecular FormulaC9H11IN2O5

Molecular Weight354.1

InChIInChI=1S/C9H11IN2O5/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 XQFRJNBWHJMXHO-RRKCRQDMSA-N

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

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Idoxuridine(54-42-2) MS
Mass

MS-NW-2016          
2'-deoxy-5-iodouridine
C9H11IN2O5          (Mass of molecular ion:    354)

   Source Temperature: 220 °C
   Sample Temperature: 260 °C
   Direct, 75 eV

      24.0       1.0
      25.0       2.4
      26.0       8.3
      27.0      25.4
      28.0      43.7
      29.0      16.6
      30.0       4.0
      31.0       5.8
      37.0       2.5
      38.0      13.0
      39.0      29.2
      40.0      39.4
      41.0      17.7
      42.0      27.3
      43.0      30.1
      44.0      19.9
      45.0       3.7
      47.0       1.3
      49.0       1.0
      50.0       4.8
      51.0      11.3
      52.0       7.3
      53.0      12.6
      54.0       3.6
      55.0      11.3
      56.0       2.6
      57.0       4.3
      63.5       5.5
      64.0       1.2
      65.0      12.0
      66.0       6.7
      67.0      15.4
      68.0      15.6
      69.0      29.6
      70.0       6.9
      71.0       2.7
      73.0       4.4
      80.0       3.1
      81.0      27.4
      82.0       3.6
      83.0       1.7
      85.0       1.4
      91.0       1.2
      93.0       1.3
      94.0       7.4
      95.0       2.0
      96.0       2.1
      97.0       5.6
      98.0      10.6
      99.0       2.6
     111.0       1.2
     112.0      32.0
     113.0       2.0
     117.0       3.5
     127.0      60.9
     128.0       6.6
     139.0       3.9
     140.0       7.0
     142.0       1.4
     152.0      16.6
     165.0       1.8
     166.0       3.4
     167.0       2.0
     168.0      28.4
     169.0       1.1
     193.0       2.0
     194.0       1.1
     195.0      57.1
     196.0       3.1
     220.0      17.5
     221.0       1.4
     238.0     100.0
     239.0       5.4
     254.0      34.9

400 MHz in DMSO-d6

Idoxuridine(54-42-2) MS

¹H NMR	399.65 MHz
C₉ H₁₁ I N₂ O₅	0.032 g : 0.5 ml DMSO-d₆
2'-deoxy-5-iodouridine

    Assign.     Shift(ppm)

      A            11.68
      B             8.409
      C             6.101
      D             5.28
      E             5.18
      F             4.244
      G             3.799
      J             3.627
      K             3.574
      L             2.13
     
     assigned by H-H COSY and addition of D2O.
     J(C,L)=6.4 Hz
     J(D,F)=3.3 Hz
     J(E,J)=J(E,K)=3.3 Hz
     J(F,G)=3.1 Hz
     J(J,K)=-11.7 Hz

     Hz     ppm     Int.

   4666.90  11.678     59
   3360.92   8.410   1000
   2444.91   6.118    141
   2438.50   6.102    316
   2431.90   6.086    147
   2109.89   5.280    108
   2108.98   5.278    106
   2106.96   5.273    110
   2068.68   5.177    124
   2065.20   5.168     76
   2064.65   5.167     75
   2064.29   5.166     75
   1696.12   4.245    118
   1523.58   3.813     77
   1520.28   3.805    236
   1517.17   3.797    245
   1513.87   3.788     86
   1461.30   3.657     34
   1458.01   3.649     53
   1454.34   3.640     39
   1449.58   3.628     86
   1449.21   3.627     86
   1446.28   3.619    128
   1435.29   3.592     84
   1432.36   3.585    128
   1429.06   3.576     82
   1423.75   3.563     43
   1420.46   3.555     55
   1417.53   3.547     33
    856.85   2.145    149
    854.47   2.139    154
    850.08   2.128    295
    848.06   2.123    186
    843.85   2.112    195

in DMSO-d6