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5-Bromo-2'-deoxyuridine
5-Bromo-2'-deoxyuridine ID: B184486
CAS:59-14-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1(c(=O)[nH]c(=O)c(c1)Br)[C@@H]1O[C@@H]([C@@H](C1)O)CO	
FORMULA: C9H11BrN2O5
MASS: 307.0980
EXACT MASS: 305.9851335
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7855     0.0000 
   N   3    1.3701     0.8000     0.0000 
   C   4    1.3838     1.8849     2.6507     0.0000 
   C   5    0.7928     1.3750     1.5908     1.9151     0.0000 
   C   6    1.3743     1.5908     1.3750     2.6722     0.8000     0.0000 
   C   7    1.5917     1.3846     0.7939     2.9752     1.3887     0.8011 
   O   8    1.2642     1.4097     2.2092     0.7957     2.0124     2.6350 
   C   9    2.1811     2.6149     3.4026     0.8015     2.7011     3.4693 
   C  10    2.0566     2.0688     2.8413     1.2906     2.8108     3.4197 
   C  11    2.4878     2.6974     3.4941     1.2964     3.1500     3.8543 
   O  12    1.3750     0.7928     1.3743     1.9242     2.1027     2.3836 
   O  13    2.3875     2.1135     1.3809     3.7710     2.1162     1.3851 
  Br  14    2.1288     2.4141     2.1279     3.3134     1.4063     0.8233 
   O  15    3.2745     3.4454     4.2345     2.0590     3.9360     4.6424 
   C  16    2.5567     2.3268     3.0012     2.0639     3.3467     3.8463 
   O  17    2.4915     2.0284     2.5523     2.4439     3.2698     3.6182 

              C   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.7169     0.0000 
   C   9    3.7702     1.2932     0.0000 
   C  10    3.4356     0.7985     1.2933     0.0000 
   C  11    4.0039     1.2926     0.8049     0.7957     0.0000 
   O  12    2.1034     1.1991     2.4901     1.5845     2.3333     0.0000 
   O  13    0.7958     3.4889     4.5654     4.1821     4.7803     2.7551 
  Br  14    1.4042     3.3899     4.0872     4.1850     4.5562     3.2069 
   O  15    4.7756     2.0587     1.4153     1.4167     0.7883     3.0007 
   C  16    3.7030     1.4231     2.0658     0.7974     1.4159     1.6286 
   O  17    3.3181     1.6704     2.6626     1.3834     2.1329     1.2381 

              O  13     Br  14      O  15      C  16      O  17
              -------------------------------------------------------
   O  13    0.0000 
  Br  14    1.6099     0.0000 
   O  15    5.5451     5.3423     0.0000 
   C  16    4.3818     4.6511     1.7312     0.0000 
   O  17    3.9128     4.4412     2.5275     0.7993     0.0000 



ATOMIC CHARGES
   N   1   -0.2550320451
   C   2    0.3545378329
   N   3   -0.1526268174
   C   4    0.2107612735
   C   5    0.0934519616
   C   6    0.1097533631
   C   7    0.2906645148
   O   8   -0.3324539843
   C   9    0.0894718474
   C  10    0.1803851220
   C  11    0.1860450278
   O  12   -0.2442832562
   O  13   -0.2644639687
  Br  14   -0.0424092018
   O  15   -0.2202883037
   C  16    0.2140963842
   O  17   -0.2176097500


BOND ANGLES
   2    1    4  Car  Nar   C3    118.005
   2    1    5  Car  Nar  Car    121.184
   4    1    5   C3  Nar  Car    120.811
   1    2    3  Nar  Car  Nar    119.558
   1    2   12  Nar  Car   O2    121.184
   3    2   12  Nar  Car   O2    119.258
   2    3    7  Car  Nar  Car    120.606
   1    4    8  Nar   C3   O3     64.450
   1    4    9  Nar   C3   C3    172.581
   8    4    9   O3   C3   C3    108.131
   1    5    6  Nar  Car  Car    119.258
   5    6    7  Car  Car  Car    120.300
   5    6   14  Car  Car   Br    120.069
   7    6   14  Car  Car   Br    119.631
   6    7   13  Car  Car   O2    120.300
   3    7    6  Nar  Car  Car    119.094
   3    7   13  Nar  Car   O2    120.606
   4    8   10   C3   O3   C3    108.110
   4    9   11   C3   C3   C3    107.604
   8   10   16   O3   C3   C3    126.194
   8   10   11   O3   C3   C3    108.354
  11   10   16   C3   C3   C3    125.452
   9   11   15   C3   C3   O3    125.333
   9   11   10   C3   C3   C3    107.802
  10   11   15   C3   C3   O3    126.865
  10   16   17   C3   C3   O3    120.101


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    5      0.026
  12    2    1    4      0.026
  12    2    1    5    179.974
   7    3    2    1      0.026
   7    3    2   12    179.974
   8    4    1    2      0.026
   8    4    1    5    179.974
   9    4    1    2      0.026
   9    4    1    5    179.974
   6    5    1    2      0.026
   6    5    1    4    179.974
   7    6    5    1      0.026
  14    6    5    1    179.974
  13    7    6    5    179.974
  13    7    6   14      0.026
   3    7    6    5      0.026
   3    7    6   14    179.974
  10    8    4    1    179.974
  10    8    4    9      0.026
   1    4    9   11      0.026
   8    4    9   11      0.026
  16   10    8    4    179.974
  11   10    8    4      0.026
  15   11    9    4    179.974
  10   11    9    4      0.026
  17   16   10    8      0.026
  17   16   10   11    179.974
   2    3    7    6      0.026
   2    3    7   13    179.974
   8   10   11    9      0.026
   8   10   11   15    179.974
  16   10   11    9    179.974
  16   10   11   15      0.026


CHIRAL ATOMS
  16   10   11   15      0.026
  16   10   11   15      0.026
  16   10   11   15      0.026