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2-Chloroadenosine Hemidydrate
2-Chloroadenosine Hemidydrate ID: B184487
CAS:81012-94-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:O.n1c(nc(c2c1n(cn2)[C@@H]1O[C@@H]([C@@H](C1O)O)CO)N)Cl.n1c(nc(c2c1n(cn2)[C@@H]1O[C@@H]([C@@H](C1O)O)CO)N)Cl	
FORMULA: C20H26Cl2N10O9
MASS: 621.3880
EXACT MASS: 620.1261278
INTERATOMIC DISTANCES

              H   1      O   2      H   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   H   1    0.0000 
   O   2    0.7097     0.0000 
   H   3    1.2250     0.7075     0.0000 
   N   4    3.1499     3.7097     4.3569     0.0000 
   C   5    2.6576     3.1454     3.8223     0.7113     0.0000 
   N   6    2.9970     3.3622     4.0657     1.2325     0.7139     0.0000 
   C   7    3.7034     4.0669     4.7716     1.4197     1.2312     0.7084 
   C   8    3.8293     4.3592     5.0227     0.7097     1.2312     1.4210 
   C   9    4.0686     4.5145     5.2066     1.2307     1.4211     1.2272 
   N  10    4.7805     5.2299     5.9221     1.8272     2.1266     1.9197 
   C  11    4.9847     5.5024     6.1727     1.8570     2.3585     2.3555 
   N  12    4.4483     5.0116     5.6586     1.3024     1.9240     2.1240 
   N  13    4.1405     4.4114     5.1181     2.1322     1.8822     1.2294 
  Cl  14    1.9584     2.4830     3.1430     1.2316     0.7093     1.2330 
   O  15    5.1832     5.8358     6.4036     2.3619     3.0731     3.4743 
   C  16    5.7520     6.4228     6.9617     3.0508     3.7616     4.1817 
   C  17    5.5877     6.2808     6.7688     3.1986     3.8891     4.4012 
   C  18    4.8874     5.5837     6.0630     2.6638     3.3241     3.8921 
   C  19    4.5986     5.2717     5.8079     2.0477     2.7394     3.2553 
   C  20    6.4269     7.0886     7.6422     3.6123     4.3213     4.6736 
   O  21    6.6190     7.2517     7.8434     3.6302     4.3177     4.5676 
   O  22    6.1088     6.8116     7.2607     3.8850     4.5652     5.0980 
   O  23    4.6136     5.3218     5.7388     2.8672     3.4514     4.0903 
   N  24    3.1499     3.7097     4.3569     0.0000     0.7113     1.2325 
   C  25    2.6576     3.1454     3.8223     0.7113     0.0000     0.7139 
   N  26    2.9970     3.3622     4.0657     1.2325     0.7139     0.0000 
   C  27    3.7034     4.0669     4.7716     1.4197     1.2312     0.7084 
   C  28    3.8293     4.3592     5.0227     0.7097     1.2312     1.4210 
   C  29    4.0686     4.5145     5.2066     1.2307     1.4211     1.2272 
   N  30    4.7805     5.2299     5.9221     1.8272     2.1266     1.9197 
   C  31    4.9847     5.5024     6.1727     1.8570     2.3585     2.3555 
   N  32    4.4483     5.0116     5.6586     1.3024     1.9240     2.1240 
   N  33    4.1405     4.4114     5.1181     2.1322     1.8822     1.2294 
  Cl  34    1.9584     2.4830     3.1430     1.2316     0.7093     1.2330 
   O  35    5.1832     5.8358     6.4036     2.3619     3.0731     3.4743 
   C  36    5.7520     6.4228     6.9617     3.0508     3.7616     4.1817 
   C  37    5.5877     6.2808     6.7688     3.1986     3.8891     4.4012 
   C  38    4.8874     5.5837     6.0630     2.6638     3.3241     3.8921 
   C  39    4.5986     5.2717     5.8079     2.0477     2.7394     3.2553 
   C  40    6.4269     7.0886     7.6422     3.6123     4.3213     4.6736 
   O  41    6.6190     7.2517     7.8434     3.6302     4.3177     4.5676 
   O  42    6.1088     6.8116     7.2607     3.8850     4.5652     5.0980 
   O  43    4.6136     5.3218     5.7388     2.8672     3.4514     4.0903 

              C   7      C   8      C   9      N  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2289     0.0000 
   C   9    0.7063     0.7122     0.0000 
   N  10    1.2978     1.1562     0.7156     0.0000 
   C  11    1.8532     1.1568     1.1568     0.7156     0.0000 
   N  12    1.8215     0.7143     1.1527     1.1536     0.7121     0.0000 
   N  13    0.7125     1.8797     1.2277     1.5398     2.2234     2.3766 
  Cl  14    1.8791     1.8798     2.1304     2.8347     3.0309     2.5304 
   O  15    3.2891     2.0844     2.6422     2.5499     1.8843     1.4920 
   C  16    3.9956     2.7943     3.3404     3.1965     2.5026     2.1877 
   C  17    4.3234     3.0950     3.7192     3.6900     3.0331     2.5925 
   C  18    3.9063     2.6892     3.3665     3.4673     2.8845     2.3182 
   C  19    3.2180     1.9928     2.6586     2.7567     2.1930     1.6055 
   C  20    4.4018     3.2564     3.7137     3.4417     2.7263     2.5841 
   O  21    4.1979     3.1551     3.4927     3.1007     2.3991     2.4442 
   O  22    5.0351     3.8064     4.4324     4.3896     3.7207     3.3030 
   O  23    4.2203     3.0545     3.7610     3.9677     3.4471     2.8174 
   N  24    1.4197     0.7097     1.2307     1.8272     1.8570     1.3024 
   C  25    1.2312     1.2312     1.4211     2.1266     2.3585     1.9240 
   N  26    0.7084     1.4210     1.2272     1.9197     2.3555     2.1240 
   C  27    0.0000     1.2289     0.7063     1.2978     1.8532     1.8215 
   C  28    1.2289     0.0000     0.7122     1.1562     1.1568     0.7143 
   C  29    0.7063     0.7122     0.0000     0.7156     1.1568     1.1527 
   N  30    1.2978     1.1562     0.7156     0.0000     0.7156     1.1536 
   C  31    1.8532     1.1568     1.1568     0.7156     0.0000     0.7121 
   N  32    1.8215     0.7143     1.1527     1.1536     0.7121     0.0000 
   N  33    0.7125     1.8797     1.2277     1.5398     2.2234     2.3766 
  Cl  34    1.8791     1.8798     2.1304     2.8347     3.0309     2.5304 
   O  35    3.2891     2.0844     2.6422     2.5499     1.8843     1.4920 
   C  36    3.9956     2.7943     3.3404     3.1965     2.5026     2.1877 
   C  37    4.3234     3.0950     3.7192     3.6900     3.0331     2.5925 
   C  38    3.9063     2.6892     3.3665     3.4673     2.8845     2.3182 
   C  39    3.2180     1.9928     2.6586     2.7567     2.1930     1.6055 
   C  40    4.4018     3.2564     3.7137     3.4417     2.7263     2.5841 
   O  41    4.1979     3.1551     3.4927     3.1007     2.3991     2.4442 
   O  42    5.0351     3.8064     4.4324     4.3896     3.7207     3.3030 
   O  43    4.2203     3.0545     3.7610     3.9677     3.4471     2.8174 

              N  13     Cl  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
  Cl  14    2.4624     0.0000 
   O  15    3.8682     3.4926     0.0000 
   C  16    4.5629     4.1438     0.7100     0.0000 
   C  17    4.9450     4.1594     1.1491     0.7123     0.0000 
   C  18    4.5686     3.5266     1.1533     1.1533     0.7095     0.0000 
   C  19    3.8684     3.0408     0.7142     1.1539     1.1510     0.7142 
   C  20    4.9055     4.7582     1.2658     0.7113     1.2703     1.8431 
   O  21    4.6222     4.8359     1.4835     1.2305     1.9042     2.3709 
   O  22    5.6583     4.7929     1.8401     1.2686     0.7133     1.2670 
   O  23    4.9134     3.5110     1.8414     1.8425     1.2673     0.7101 
   N  24    2.1322     1.2316     2.3619     3.0508     3.1986     2.6638 
   C  25    1.8822     0.7093     3.0731     3.7616     3.8891     3.3241 
   N  26    1.2294     1.2330     3.4743     4.1817     4.4012     3.8921 
   C  27    0.7125     1.8791     3.2891     3.9956     4.3234     3.9063 
   C  28    1.8797     1.8798     2.0844     2.7943     3.0950     2.6892 
   C  29    1.2277     2.1304     2.6422     3.3404     3.7192     3.3665 
   N  30    1.5398     2.8347     2.5499     3.1965     3.6900     3.4673 
   C  31    2.2234     3.0309     1.8843     2.5026     3.0331     2.8845 
   N  32    2.3766     2.5304     1.4920     2.1877     2.5925     2.3182 
   N  33    0.0000     2.4624     3.8682     4.5629     4.9450     4.5686 
  Cl  34    2.4624     0.0000     3.4926     4.1438     4.1594     3.5266 
   O  35    3.8682     3.4926     0.0000     0.7100     1.1491     1.1533 
   C  36    4.5629     4.1438     0.7100     0.0000     0.7123     1.1533 
   C  37    4.9450     4.1594     1.1491     0.7123     0.0000     0.7095 
   C  38    4.5686     3.5266     1.1533     1.1533     0.7095     0.0000 
   C  39    3.8684     3.0408     0.7142     1.1539     1.1510     0.7142 
   C  40    4.9055     4.7582     1.2658     0.7113     1.2703     1.8431 
   O  41    4.6222     4.8359     1.4835     1.2305     1.9042     2.3709 
   O  42    5.6583     4.7929     1.8401     1.2686     0.7133     1.2670 
   O  43    4.9134     3.5110     1.8414     1.8425     1.2673     0.7101 

              C  19      C  20      O  21      O  22      O  23      N  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8433     0.0000 
   O  21    2.1785     0.7089     0.0000 
   O  22    1.8427     1.5500     2.2562     0.0000 
   O  23    1.2673     2.5064     3.0700     1.5492     0.0000 
   N  24    2.0477     3.6123     3.6302     3.8850     2.8672     0.0000 
   C  25    2.7394     4.3213     4.3177     4.5652     3.4514     0.7113 
   N  26    3.2553     4.6736     4.5676     5.0980     4.0903     1.2325 
   C  27    3.2180     4.4018     4.1979     5.0351     4.2203     1.4197 
   C  28    1.9928     3.2564     3.1551     3.8064     3.0545     0.7097 
   C  29    2.6586     3.7137     3.4927     4.4324     3.7610     1.2307 
   N  30    2.7567     3.4417     3.1007     4.3896     3.9677     1.8272 
   C  31    2.1930     2.7263     2.3991     3.7207     3.4471     1.8570 
   N  32    1.6055     2.5841     2.4442     3.3030     2.8174     1.3024 
   N  33    3.8684     4.9055     4.6222     5.6583     4.9134     2.1322 
  Cl  34    3.0408     4.7582     4.8359     4.7929     3.5110     1.2316 
   O  35    0.7142     1.2658     1.4835     1.8401     1.8414     2.3619 
   C  36    1.1539     0.7113     1.2305     1.2686     1.8425     3.0508 
   C  37    1.1510     1.2703     1.9042     0.7133     1.2673     3.1986 
   C  38    0.7142     1.8431     2.3709     1.2670     0.7101     2.6638 
   C  39    0.0000     1.8433     2.1785     1.8427     1.2673     2.0477 
   C  40    1.8433     0.0000     0.7089     1.5500     2.5064     3.6123 
   O  41    2.1785     0.7089     0.0000     2.2562     3.0700     3.6302 
   O  42    1.8427     1.5500     2.2562     0.0000     1.5492     3.8850 
   O  43    1.2673     2.5064     3.0700     1.5492     0.0000     2.8672 

              C  25      N  26      C  27      C  28      C  29      N  30
              ------------------------------------------------------------------
   C  25    0.0000 
   N  26    0.7139     0.0000 
   C  27    1.2312     0.7084     0.0000 
   C  28    1.2312     1.4210     1.2289     0.0000 
   C  29    1.4211     1.2272     0.7063     0.7122     0.0000 
   N  30    2.1266     1.9197     1.2978     1.1562     0.7156     0.0000 
   C  31    2.3585     2.3555     1.8532     1.1568     1.1568     0.7156 
   N  32    1.9240     2.1240     1.8215     0.7143     1.1527     1.1536 
   N  33    1.8822     1.2294     0.7125     1.8797     1.2277     1.5398 
  Cl  34    0.7093     1.2330     1.8791     1.8798     2.1304     2.8347 
   O  35    3.0731     3.4743     3.2891     2.0844     2.6422     2.5499 
   C  36    3.7616     4.1817     3.9956     2.7943     3.3404     3.1965 
   C  37    3.8891     4.4012     4.3234     3.0950     3.7192     3.6900 
   C  38    3.3241     3.8921     3.9063     2.6892     3.3665     3.4673 
   C  39    2.7394     3.2553     3.2180     1.9928     2.6586     2.7567 
   C  40    4.3213     4.6736     4.4018     3.2564     3.7137     3.4417 
   O  41    4.3177     4.5676     4.1979     3.1551     3.4927     3.1007 
   O  42    4.5652     5.0980     5.0351     3.8064     4.4324     4.3896 
   O  43    3.4514     4.0903     4.2203     3.0545     3.7610     3.9677 

              C  31      N  32      N  33     Cl  34      O  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   N  32    0.7121     0.0000 
   N  33    2.2234     2.3766     0.0000 
  Cl  34    3.0309     2.5304     2.4624     0.0000 
   O  35    1.8843     1.4920     3.8682     3.4926     0.0000 
   C  36    2.5026     2.1877     4.5629     4.1438     0.7100     0.0000 
   C  37    3.0331     2.5925     4.9450     4.1594     1.1491     0.7123 
   C  38    2.8845     2.3182     4.5686     3.5266     1.1533     1.1533 
   C  39    2.1930     1.6055     3.8684     3.0408     0.7142     1.1539 
   C  40    2.7263     2.5841     4.9055     4.7582     1.2658     0.7113 
   O  41    2.3991     2.4442     4.6222     4.8359     1.4835     1.2305 
   O  42    3.7207     3.3030     5.6583     4.7929     1.8401     1.2686 
   O  43    3.4471     2.8174     4.9134     3.5110     1.8414     1.8425 

              C  37      C  38      C  39      C  40      O  41      O  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    0.7095     0.0000 
   C  39    1.1510     0.7142     0.0000 
   C  40    1.2703     1.8431     1.8433     0.0000 
   O  41    1.9042     2.3709     2.1785     0.7089     0.0000 
   O  42    0.7133     1.2670     1.8427     1.5500     2.2562     0.0000 
   O  43    1.2673     0.7101     1.2673     2.5064     3.0700     1.5492 

              O  43
              -----------
   O  43    0.0000 



ATOMIC CHARGES
   H   1    0.2052332439
   O   2   -0.4104664878
   H   3    0.2052332439
   N   4   -0.1975572956
   C   5    0.2265144906
   N   6   -0.1968009902
   C   7    0.1925968162
   C   8    0.1698958793
   C   9    0.1518162620
   N  10   -0.2192832922
   C  11    0.1815941279
   N  12   -0.2693209474
   N  13   -0.1053958657
  Cl  14   -0.0409400703
   O  15   -0.3305149485
   C  16    0.1830577865
   C  17    0.2161628300
   C  18    0.2337122706
   C  19    0.2409153997
   C  20    0.2141899195
   O  21   -0.2176084488
   O  22   -0.2175319397
   O  23   -0.2155019840
   N  24   -0.1975572956
   C  25    0.2265144906
   N  26   -0.1968009902
   C  27    0.1925968162
   C  28    0.1698958793
   C  29    0.1518162620
   N  30   -0.2192832922
   C  31    0.1815941279
   N  32   -0.2693209474
   N  33   -0.1053958657
  Cl  34   -0.0409400703
   O  35   -0.3305149485
   C  36    0.1830577865
   C  37    0.2161628300
   C  38    0.2337122706
   C  39    0.2409153997
   C  40    0.2141899195
   O  41   -0.2176084488
   O  42   -0.2175319397
   O  43   -0.2155019840


BOND ANGLES
   1    2    3   HO   O3   HO    119.626
   5    4    8  Car  Nar  Car    120.086
   4    5    6  Nar  Car  Nar    119.714
   4    5   14  Nar  Car   Cl    120.214
   6    5   14  Nar  Car   Cl    120.072
   5    6    7  Car  Nar  Car    119.909
   6    7   13  Nar  Car  Npl    119.829
   9    7   13  Car  Car  Npl    119.833
   6    7    9  Nar  Car  Car    120.338
   4    8    9  Nar  Car  Car    119.879
   9    8   12  Car  Car  Nar    107.816
   4    8   12  Nar  Car  Nar    132.305
   8    9   10  Car  Car  Nar    108.146
   7    9    8  Car  Car  Car    120.074
   7    9   10  Car  Car  Nar    131.780
   9   10   11  Car  Nar  Car    107.856
  10   11   12  Nar  Car  Nar    107.801
  11   12   19  Car  Nar   C3    138.961
   8   12   19  Car  Nar   C3    112.658
   8   12   11  Car  Nar  Car    108.381
  16   15   19   C3   O3   C3    108.228
  17   16   20   C3   C3   C3    126.319
  15   16   17   O3   C3   C3    107.784
  15   16   20   O3   C3   C3    125.897
  16   17   18   C3   C3   C3    108.415
  16   17   22   C3   C3   O3    125.713
  18   17   22   C3   C3   O3    125.873
  17   18   19   C3   C3   C3    107.882
  17   18   23   C3   C3   O3    126.432
  19   18   23   C3   C3   O3    125.685
  15   19   18   O3   C3   C3    107.692
  12   19   18  Nar   C3   C3    175.624
  12   19   15  Nar   C3   O3     67.932
  16   20   21   C3   C3   O3    120.090
  25   24   28  Car  Nar  Car    120.086
  26   25   34  Nar  Car   Cl    120.072
  24   25   26  Nar  Car  Nar    119.714
  24   25   34  Nar  Car   Cl    120.214
  25   26   27  Car  Nar  Car    119.909
  26   27   33  Nar  Car  Npl    119.829
  29   27   33  Car  Car  Npl    119.833
  26   27   29  Nar  Car  Car    120.338
  29   28   32  Car  Car  Nar    107.816
  24   28   32  Nar  Car  Nar    132.305
  24   28   29  Nar  Car  Car    119.879
  27   29   30  Car  Car  Nar    131.780
  28   29   30  Car  Car  Nar    108.146
  27   29   28  Car  Car  Car    120.074
  29   30   31  Car  Nar  Car    107.856
  30   31   32  Nar  Car  Nar    107.801
  31   32   39  Car  Nar   C3    138.961
  28   32   39  Car  Nar   C3    112.658
  28   32   31  Car  Nar  Car    108.381
  36   35   39   C3   O3   C3    108.228
  35   36   40   O3   C3   C3    125.897
  37   36   40   C3   C3   C3    126.319
  35   36   37   O3   C3   C3    107.784
  36   37   42   C3   C3   O3    125.713
  38   37   42   C3   C3   O3    125.873
  36   37   38   C3   C3   C3    108.415
  37   38   43   C3   C3   O3    126.432
  39   38   43   C3   C3   O3    125.685
  37   38   39   C3   C3   C3    107.882
  32   39   38  Nar   C3   C3    175.624
  32   39   35  Nar   C3   O3     67.932
  35   39   38   O3   C3   C3    107.692
  36   40   41   C3   C3   O3    120.090


TORSION ANGLES
   4    8    9   10    179.974
   4    8    9    7      0.026
  12    8    9   10      0.026
  12    8    9    7    179.974
   9    8    4    5      0.026
  12    8    4    5    179.974
   8    4    5    6      0.026
   8    4    5   14    179.974
  20   16   17   18    179.974
  20   16   17   22      0.026
  15   16   17   18      0.026
  15   16   17   22    179.974
  16   17   18   19      0.026
  16   17   18   23    179.974
  22   17   18   19    179.974
  22   17   18   23      0.026
  15   19   18   17      0.026
  15   19   18   23    179.974
  12   19   18   17      0.026
  12   19   18   23    179.974
  18   19   15   16      0.026
  12   19   15   16    179.974
  11   12   19   18      0.026
  11   12   19   15      0.026
   8   12   19   18    179.974
   8   12   19   15    179.974
  17   16   20   21    179.974
  15   16   20   21      0.026
   4    5    6    7      0.026
  14    5    6    7    179.974
   8    9   10   11      0.026
   7    9   10   11    179.974
   9   10   11   12      0.026
  10   11   12   19    179.974
  10   11   12    8      0.026
  19   12    8    9    179.974
  19   12    8    4      0.026
  11   12    8    9      0.026
  11   12    8    4    179.974
   5    6    7   13    179.974
   5    6    7    9      0.026
  19   15   16   17      0.026
  19   15   16   20    179.974
  13    7    9    8    179.974
  13    7    9   10      0.026
   6    7    9    8      0.026
   6    7    9   10    179.974
  31   32   39   38      0.026
  31   32   39   35      0.026
  28   32   39   38    179.974
  28   32   39   35    179.974
  35   36   40   41      0.026
  37   36   40   41    179.974
  34   25   26   27    179.974
  24   25   26   27      0.026
  27   29   30   31    179.974
  28   29   30   31      0.026
  29   30   31   32      0.026
  30   31   32   39    179.974
  30   31   32   28      0.026
  39   32   28   29    179.974
  39   32   28   24      0.026
  31   32   28   29      0.026
  31   32   28   24    179.974
  25   26   27   33    179.974
  25   26   27   29      0.026
  39   35   36   40    179.974
  39   35   36   37      0.026
  33   27   29   30      0.026
  33   27   29   28    179.974
  26   27   29   30    179.974
  26   27   29   28      0.026
  32   28   29   30      0.026
  32   28   29   27    179.974
  24   28   29   30    179.974
  24   28   29   27      0.026
  32   28   24   25    179.974
  29   28   24   25      0.026
  28   24   25   26      0.026
  28   24   25   34    179.974
  40   36   37   42      0.026
  40   36   37   38    179.974
  35   36   37   42    179.974
  35   36   37   38      0.026
  42   37   38   43      0.026
  42   37   38   39    179.974
  36   37   38   43    179.974
  36   37   38   39      0.026
  32   39   38   43    179.974
  32   39   38   37      0.026
  35   39   38   43    179.974
  35   39   38   37      0.026
  32   39   35   36    179.974
  38   39   35   36      0.026


CHIRAL ATOMS
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026
  38   39   35   36      0.026