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5-deoxy-5-fluorocytidine
5-deoxy-5-fluorocytidine ID: B187181
CAS:66335-38-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1([C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O)c(=O)nc(c(c1)F)N	
FORMULA: C9H12FN3O4
MASS: 245.2077
EXACT MASS: 245.0811841
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7432     0.0000 
   N   3    1.2944     1.9750     0.0000 
   C   4    0.7453     1.2862     0.7579     0.0000 
   C   5    0.7341     1.2758     1.4897     1.2876     0.0000 
   C   6    1.2993     0.7208     2.5931     1.9647     1.5196     0.0000 
   C   7    1.2962     1.9756     1.2848     1.4987     0.7631     2.2825 
   C   8    1.4959     2.2391     0.7489     1.3070     1.2969     2.7159 
   O   9    1.2761     0.7028     2.2612     1.5040     1.9320     1.1733 
   C  10    1.9147     1.1930     3.1679     2.4641     2.2588     0.7583 
   C  11    1.9210     1.2000     3.0234     2.2708     2.4617     1.2022 
   O  12    1.2795     1.4752     1.3026     0.7350     1.9540     2.1940 
   F  13    1.9827     2.5923     1.9673     2.2482     1.3165     2.7534 
   N  14    2.2382     2.9813     1.2977     1.9891     1.9738     3.4418 
   O  15    1.5620     1.2968     2.7837     2.3056     1.4024     0.7522 
   O  16    2.6260     1.9281     3.8998     3.2091     2.8738     1.3643 
   C  17    2.6083     1.9148     3.6113     2.8540     3.1873     1.9207 

              C   7      C   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7349     0.0000 
   O   9    2.5716     2.6973     0.0000 
   C  10    3.0181     3.3943     1.2026     0.0000 
   C  11    3.1755     3.4026     0.7812     0.7274     0.0000 
   O  12    2.2336     1.9827     1.3238     2.4882     2.0866     0.0000 
   F  13    0.7495     1.2795     3.2376     3.5110     3.7742     2.9831 
   N  14    1.2733     0.7423     3.4280     4.1318     4.1426     2.6000 
   O  15    2.1065     2.6991     1.8899     1.3643     1.9371     2.7130 
   O  16    3.6361     4.0773     1.9309     0.7522     1.2993     3.2348 
   C  17    3.8857     4.0602     1.3647     1.3081     0.7379     2.5190 

              F  13      N  14      O  15      O  16      C  17
              -------------------------------------------------------
   F  13    0.0000 
   N  14    1.4598     0.0000 
   O  15    2.3865     3.3647     0.0000 
   O  16    4.0480     4.8057     1.7083     0.0000 
   C  17    4.5027     4.7926     2.6331     1.5740     0.0000 



ATOMIC CHARGES
   N   1   -0.2512443179
   C   2    0.2421052791
   N   3   -0.1715621476
   C   4    0.3532936015
   C   5    0.1145879198
   C   6    0.2336633657
   C   7    0.1920860072
   C   8    0.2030360123
   O   9   -0.3332249303
   C  10    0.2135140583
   C  11    0.1503609116
   O  12   -0.2443308325
   F  13   -0.1995150140
   N  14   -0.1045766576
   O  15   -0.2155026658
   O  16   -0.2176266878
   C  17    0.0349360980


BOND ANGLES
   2    1    4   C3  Nar  Car    119.563
   2    1    5   C3  Nar  Car    119.447
   4    1    5  Car  Nar  Car    120.990
   1    2    6  Nar   C3   C3    125.118
   1    2    9  Nar   C3   O3    123.876
   6    2    9   C3   C3   O3    111.006
   4    3    8  Car  Nar  Car    120.318
   1    4    3  Nar  Car  Nar    118.878
   3    4   12  Nar  Car   O2    121.509
   1    4   12  Nar  Car   O2    119.612
   1    5    7  Nar  Car  Car    119.922
   2    6   10   C3   C3   C3    107.495
   2    6   15   C3   C3   O3    123.348
  10    6   15   C3   C3   O3    129.157
   5    7    8  Car  Car  Car    119.923
   5    7   13  Car  Car    F    121.005
   8    7   13  Car  Car    F    119.072
   7    8   14  Car  Car  Npl    119.071
   3    8    7  Nar  Car  Car    119.969
   3    8   14  Nar  Car  Npl    120.960
   2    9   11   C3   O3   C3    107.811
   6   10   16   C3   C3   O3    129.157
   6   10   11   C3   C3   C3    108.019
  11   10   16   C3   C3   O3    122.824
   9   11   17   O3   C3   C3    127.879
   9   11   10   O3   C3   C3    105.669
  10   11   17   C3   C3   C3    126.451


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


CHIRAL ATOMS
  17   11   10   16      0.026
  17   11   10   16      0.026
  17   11   10   16      0.026
  17   11   10   16      0.026