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2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-D-cytidine
2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-D-cytidine ID: B187180
CAS:161599-46-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1([C@H]2C([C@H]([C@H](O2)C)OC(=O)C)OC(=O)C)c(=O)nc(c(c1)F)N	
FORMULA: C13H16FN3O6
MASS: 329.2810
EXACT MASS: 329.1023135
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8167     0.0000 
   N   3    1.4259     2.1729     0.0000 
   C   4    0.8197     1.4187     0.8250     0.0000 
   C   5    1.6386     0.8311     2.9997     2.2246     0.0000 
   C   6    0.8233     1.4208     1.6430     1.4208     2.1113     0.0000 
   C   7    1.4280     2.1743     1.4208     1.6430     2.9167     0.8250 
   C   8    1.6583     2.4750     0.8239     1.4331     3.2922     1.4352 
   O   9    0.8301     0.8341     2.1793     1.6497     1.3428     0.8168 
   C  10    1.9852     1.3457     3.4110     2.7292     0.8334     2.1449 
   C  11    1.6478     1.3454     3.0042     2.4649     1.3401     1.5104 
   O  12    2.4572     1.6440     3.7947     2.9994     0.8209     2.9102 
   O  13    2.7329     1.9960     4.1491     3.4147     1.2330     2.9686 
   O  14    1.4250     1.6404     1.4337     0.8290     2.2805     2.1777 
   C  15    2.7380     1.9514     3.9052     3.0804     1.3076     3.3555 
   C  16    3.2971     2.6531     4.7210     4.0475     1.9867     3.3523 
   F  17    2.1884     2.8550     2.1851     2.4771     3.5138     1.4342 
   N  18    2.4833     3.3000     1.4331     2.1886     4.1162     2.1899 
   O  19    3.5654     2.7779     4.7059     3.8812     2.0960     4.1758 
   O  20    4.0869     3.4017     5.5128     4.8138     2.6668     4.1742 
   C  21    1.3487     1.5038     2.4684     2.1225     1.8938     0.8357 
   C  22    3.2272     2.7464     4.6042     4.0327     2.2809     3.0777 
   C  23    2.3949     1.7359     3.3482     2.5348     1.4415     3.1352 

              C   7      C   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8275     0.0000 
   O   9    1.6417     2.1862     0.0000 
   C  10    2.9644     3.5172     1.3378     0.0000 
   C  11    2.2871     2.9424     0.8288     0.8207     0.0000 
   O  12    3.7247     4.1126     2.1152     1.1004     1.8802     0.0000 
   O  13    3.7904     4.3184     2.1557     0.8292     1.6140     0.8218 
   O  14    2.4720     2.1896     2.1869     2.9697     2.9240     2.9295 
   C  15    4.1256     4.3693     2.6325     1.8844     2.5960     0.8368 
   C  16    4.1405     4.7703     2.5894     1.3185     1.8536     1.6532 
   F  17    0.8341     1.4375     2.1743     3.3903     2.6144     4.2863 
   N  18    1.4352     0.8250     2.9771     4.3143     3.6963     4.9369 
   O  19    4.9517     5.1923     3.4362     2.5404     3.3141     1.4407 
   O  20    4.9642     5.5881     3.4038     2.1020     2.6773     2.1416 
   C  21    1.5121     2.2417     0.6719     1.6108     0.8250     2.5845 
   C  22    3.7958     4.5112     2.4258     1.4599     1.6004     2.2223 
   C  23    3.8229     3.9201     2.5458     2.2297     2.7668     1.4332 

              O  13      O  14      C  15      C  16      F  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.5128     0.0000 
   C  15    1.6298     2.7813     0.0000 
   C  16    0.8358     4.2478     2.4349     0.0000 
   F  17    4.2140     3.3061     4.7823     4.4201     0.0000 
   N  18    5.1244     2.8668     5.1873     5.5423     1.6616     0.0000 
   O  19    2.0572     3.5127     0.8277     2.7401     5.5980     6.0081 
   O  20    1.4348     4.9472     2.7894     0.8237     5.2331     6.3641 
   C  21    2.4278     2.7699     3.2013     2.6587     1.7901     2.9443 
   C  22    1.4373     4.3868     3.0537     0.8250     3.9342     5.2290 
   C  23    2.2490     2.0834     0.8251     3.0840     4.5618     4.7125 

              O  19      O  20      C  21      C  22      C  23
              -------------------------------------------------------
   O  19    0.0000 
   O  20    2.8595     0.0000 
   C  21    3.9767     3.4802     0.0000 
   C  22    3.4772     1.4311     2.2848     0.0000 
   C  23    1.4381     3.5425     3.1926     3.5887     0.0000 



ATOMIC CHARGES
   N   1   -0.2503403178
   C   2    0.2533812542
   N   3   -0.1715618229
   C   4    0.3533218206
   C   5    0.2599338047
   C   6    0.1146240623
   C   7    0.1920864915
   C   8    0.2030360159
   O   9   -0.3312700587
   C  10    0.2398169416
   C  11    0.1611205526
   O  12   -0.4436586157
   O  13   -0.4457368301
   O  14   -0.2443304199
   C  15    0.3176926108
   C  16    0.3176297231
   F  17   -0.1995150119
   N  18   -0.1045766576
   O  19   -0.2500880952
   O  20   -0.2500889984
   C  21    0.0361296501
   C  22    0.1211964842
   C  23    0.1211974165


BOND ANGLES
   2    1    4   C3  Nar  Car    120.216
   2    1    6   C3  Nar  Car    120.069
   4    1    6  Car  Nar  Car    119.716
   1    2    5  Nar   C3   C3    167.845
   1    2    9  Nar   C3   O3     60.362
   5    2    9   C3   C3   O3    107.483
   4    3    8  Car  Nar  Car    120.714
   1    4    3  Nar  Car  Nar    120.216
   3    4   14  Nar  Car   O2    120.174
   1    4   14  Nar  Car   O2    119.610
   2    5   10   C3   C3   C3    107.892
   2    5   12   C3   C3   O3    168.718
  10    5   12   C3   C3   O3     83.391
   1    6    7  Nar  Car  Car    120.069
   6    7    8  Car  Car  Car    120.566
   6    7   17  Car  Car    F    119.638
   8    7   17  Car  Car    F    119.796
   7    8   18  Car  Car  Npl    120.566
   3    8    7  Nar  Car  Car    118.720
   3    8   18  Nar  Car  Npl    120.714
   2    9   11   C3   O3   C3    108.012
   5   10   13   C3   C3   O3     95.737
   5   10   11   C3   C3   C3    108.224
  11   10   13   C3   C3   O3    156.040
   9   11   21   O3   C3   C3     47.942
   9   11   10   O3   C3   C3    108.389
  10   11   21   C3   C3   C3    156.331
   5   12   15   C3   O3   C2    104.135
  10   13   16   C3   O3   C2    104.730
  12   15   19   O3   C2   O2    119.883
  12   15   23   O3   C2   C3    119.172
  19   15   23   O2   C2   C3    120.944
  13   16   20   O3   C2   O2    119.680
  13   16   22   O3   C2   C3    119.863
  20   16   22   O2   C2   C3    120.457


TORSION ANGLES
   5    2    1    4    179.974
   5    2    1    6      0.026
   9    2    1    4    179.974
   9    2    1    6      0.026
   8    3    4    1      0.026
   8    3    4   14    179.974
   3    4    1    2    179.974
   3    4    1    6      0.026
  14    4    1    2      0.026
  14    4    1    6    179.974
   1    2    5   10      0.026
   1    2    5   12    179.974
   9    2    5   10      0.026
   9    2    5   12    179.974
   7    6    1    2    179.974
   7    6    1    4      0.026
   8    7    6    1      0.026
  17    7    6    1    179.974
  18    8    7    6    179.974
  18    8    7   17      0.026
   3    8    7    6      0.026
   3    8    7   17    179.974
  11    9    2    1    179.974
  11    9    2    5      0.026
  13   10    5    2    179.974
  13   10    5   12      0.026
  11   10    5    2      0.026
  11   10    5   12    179.974
  21   11    9    2    179.974
  10   11    9    2      0.026
  15   12    5    2      0.026
  15   12    5   10    179.974
  16   13   10    5    179.974
  16   13   10   11      0.026
  19   15   12    5    179.974
  23   15   12    5      0.026
  20   16   13   10    179.974
  22   16   13   10      0.026
   4    3    8    7      0.026
   4    3    8   18    179.974
   9   11   10    5      0.026
   9   11   10   13    179.974
  21   11   10    5      0.026
  21   11   10   13    179.974


CHIRAL ATOMS
  21   11   10   13    179.974
  21   11   10   13    179.974
  21   11   10   13    179.974
  21   11   10   13    179.974