2',3'-O-Isopropylideneinosine(2140-11-6) IR1

Product Name2',3'-O-Isopropylideneinosine

Molecular FormulaC13H16N4O5

Molecular Weight308.29

InChIInChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12-/m1/s1

InChIKey LIEKLUBCIPVWQD-WOUKDFQISA-N

SmilesOC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)O)N=C2)[C@@H]2OC(O[C@H]12)(C)C

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Mass

MS2008-03854CW      
2',3'-O-isopropylideneinosine
C13H16N4O5          (Mass of molecular ion:    308)

   Source Temperature: 250 °C
   Sample Temperature:  50 °C
   Direct, 70 eV

      27.0       1.4
      28.0       4.6
      29.0       1.9
      31.0       4.3
      39.0       2.0
      40.0       1.0
      41.0       5.9
      43.0      14.1
      45.0       1.4
      53.0       1.7
      54.0       3.2
      55.0       4.5
      57.0       5.1
      59.0      24.6
      60.0       1.0
      67.0       1.6
      68.0       6.0
      69.0      11.5
      70.0       1.4
      71.0      11.9
      73.0       6.5
      80.0       1.4
      81.0       2.5
      82.0       1.0
      85.0       8.8
      86.0       1.6
      93.0       1.2
      94.0       1.1
      97.0       2.1
     101.0       3.3
     107.0       3.1
     108.0       2.8
     109.0       6.2
     110.0       3.2
     114.0       1.1
     115.0       4.1
     119.0       1.0
     129.0       3.3
     134.0       1.9
     135.0       2.8
     136.0     100.0
     137.0      46.2
     138.0       3.3
     149.0       2.0
     157.0       1.9
     162.0       2.6
     163.0       1.4
     165.0       5.2
     173.0       5.9
     174.0       1.0
     179.0       1.5
     191.0       2.6
     203.0       2.7
     205.0       2.4
     219.0      12.9
     220.0       3.0
     221.0       2.3
     250.0       2.0
     277.0       1.7
     293.0       8.7
     294.0       1.4
     308.0       4.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₆ N₄ O₅	0.045 g : 0.5 ml DMSO-d₆
2',3'-O-isopropylideneinosine

    Assign.     Shift(ppm)

      A            12.5
      B             8.335
      C             8.120
      D             6.123
      E             5.285
      F             5.15
      G             4.951
      J             4.250
      K             3.562
      L     *1      1.544
      M     *1      1.330

     Hz     ppm     Int.

   4981.95  12.466     54
   3331.43   8.336    604
   3248.27   8.128     33
   3245.53   8.121    581
   2448.75   6.128    262
   2445.82   6.120    260
   2116.86   5.297    129
   2113.92   5.290    126
   2110.81   5.282    135
   2107.88   5.275    130
   2057.69   5.149     68
   1982.96   4.962    136
   1980.21   4.955    135
   1976.73   4.947    122
   1974.17   4.940    119
   1702.35   4.260     61
   1699.60   4.253     71
   1697.59   4.248    134
   1694.84   4.241    130
   1692.82   4.236     69
   1690.08   4.229     57
   1423.94   3.563    185
   1423.57   3.563    186
    617.64   1.546   1000
    531.73   1.331    955

in DMSO-d6