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(2R,3R,4S,5R,6R)-2-((1S,2S)-1-amino-2-chloropropyl)-tetrahydro-6-(methylthio)-2H-pyran-3,4,5-triol
(2R,3R,4S,5R,6R)-2-((1S,2S)-1-amino-2-chloropropyl)-tetrahydro-6-(methylthio)-2H-pyran-3,4,5-triol
ID: BP-11606
CAS:783-08-4
Supplier:BroadPharm

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SMILES:[C@H]1([C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)[C@@H]([C@H](C)Cl)N	
FORMULA: C9H18ClNO4S
MASS: 271.7615
EXACT MASS: 271.0645067
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   O   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   S   7    1.5855     1.7980     1.5856     1.0375     0.5980     1.0375 
   O   8    1.7980     1.5855     1.0375     0.5980     1.0375     1.5856 
   O   9    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   O  10    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   C  11    0.5979     1.0375     1.5855     1.7979     1.5854     1.0374 
   C  12    1.0375     1.5859     2.0767     2.1613     1.7979     1.1979 
   C  13    1.6243     2.1416     2.6607     2.7612     2.3825     1.7842 
  Cl  14    1.1283     1.7281     2.0850     1.9986     1.5103     0.9594 
   N  15    1.0356     1.1969     1.7968     2.1598     2.0748     1.5839 
   C  16    2.0767     2.1614     1.7980     1.1980     1.0375     1.5859 

              S   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   O   8    1.1980     0.0000 
   O   9    2.3959     2.0749     0.0000 
   O  10    2.0749     1.1980     1.1979     0.0000 
   C  11    2.0749     2.3959     1.1980     2.0749     0.0000 
   C  12    2.1599     2.7455     1.7980     2.6118     0.6000     0.0000 
   C  13    2.7009     3.3443     2.2623     3.1773     1.1086     0.6000 
  Cl  14    1.7335     2.5349     2.1007     2.6701     0.9960     0.5979 
   N  15    2.6099     2.7441     1.0375     2.1592     0.5979     1.0375 
   C  16    0.6000     1.0375     2.7455     2.1599     2.6118     2.7462 

              C  13     Cl  14      N  15      C  16
              --------------------------------------------
   C  13    0.0000 
  Cl  14    0.9961     0.0000 
   N  15    1.3265     1.5548     0.0000 
   C  16    3.2965     2.3333     3.1123     0.0000 



ATOMIC CHARGES
   C   1    0.1678379098
   C   2    0.2131514450
   C   3    0.2180442816
   C   4    0.2219420767
   C   5    0.1954719727
   O   6   -0.3409420909
   S   7   -0.1084616659
   O   8   -0.2167187231
   O   9   -0.2176479438
   O  10   -0.2174581711
   C  11    0.1364217066
   C  12    0.0999524995
   C  13    0.0191242026
  Cl  14   -0.1133941832
   N  15   -0.1289491356
   C  16    0.0716258193


BOND ANGLES
   2    1    6   C3   C3   O3    120.001
   2    1   11   C3   C3   C3    120.004
   6    1   11   O3   C3   C3    119.995
   1    2    3   C3   C3   C3    120.001
   1    2    9   C3   C3   O3    120.004
   3    2    9   C3   C3   O3    119.995
   2    3    4   C3   C3   C3    119.999
   2    3   10   C3   C3   O3    120.001
   4    3   10   C3   C3   O3    120.001
   3    4    5   C3   C3   C3    120.001
   3    4    8   C3   C3   O3    120.000
   5    4    8   C3   C3   O3    119.999
   4    5    6   C3   C3   O3    120.001
   4    5    7   C3   C3   S3    119.999
   6    5    7   O3   C3   S3    120.000
   1    6    5   C3   O3   C3    119.999
   5    7   16   C3   S3   C3    120.000
   1   11   12   C3   C3   C3    120.004
   1   11   15   C3   C3   N3    119.992
  12   11   15   C3   C3   N3    120.004
  11   12   13   C3   C3   C3    134.993
  11   12   14   C3   C3   Cl    112.499
  13   12   14   C3   C3   Cl    112.508


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


CHIRAL ATOMS
  15   11   12   14    179.974
  15   11   12   14    179.974
  15   11   12   14    179.974
  15   11   12   14    179.974
  15   11   12   14    179.974
  15   11   12   14    179.974
  15   11   12   14    179.974