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(7-amino-3-((tetrahydrofuran-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)methyl methanesulfonate
(7-amino-3-((tetrahydrofuran-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)methyl methanesulfonate
ID: BP-11920
Supplier:BroadPharm

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SMILES:n1c(nc2c(c1N)nnn2CC1OCCC1)COS(=O)(=O)C	
FORMULA: C11H16N6O4S
MASS: 328.3475
EXACT MASS: 328.0953740
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2001     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0393     0.6001     0.0000 
   N   7    1.7913     1.6205     1.0963     0.6000     0.9708     1.5385 
   N   8    1.9854     1.9854     1.5628     0.9708     0.9708     1.5628 
   N   9    1.6205     1.7913     1.5385     0.9708     0.6000     1.0963 
   C  10    2.2314     1.9238     1.3296     1.0546     1.5460     2.0794 
   C  11    2.3872     1.9486     1.3651     1.3534     1.9321     2.3805 
   O  12    2.1322     1.6030     1.1039     1.3581     1.9548     2.2742 
   C  13    2.6411     2.0722     1.6495     1.9567     2.5514     2.8430 
   C  14    3.1030     2.5666     2.0722     2.2454     2.8430     3.2212 
   C  15    2.9731     2.5060     1.9402     1.9513     2.5233     2.9804 
   N  16    1.0374     1.5855     1.7979     1.5855     1.0375     0.5979 
   C  17    1.0375     0.5979     1.0374     1.5855     1.7980     1.5855 
   O  18    1.1969     1.0356     1.5839     2.0749     2.1599     1.7968 
   C  19    2.1598     2.0748     2.6117     3.1141     3.1714     2.7461 
   S  20    1.7988     1.5846     2.0748     2.6122     2.7474     2.3988 
   O  21    1.9901     1.9456     2.5007     2.9828     3.0120     2.5697 
   O  22    1.2529     1.1810     1.7505     2.2156     2.2547     1.8477 

              N   7      N   8      N   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   C  10    0.6000     1.0831     1.5582     0.0000 
   C  11    1.1087     1.6608     2.0751     0.6000     0.0000 
   O  12    1.3783     1.9775     2.2579     1.0692     0.6000     0.0000 
   C  13    1.9516     2.5451     2.8542     1.5526     0.9708     0.6000 
   C  14    2.0779     2.6289     3.0394     1.5526     0.9708     0.9708 
   C  15    1.6503     2.1477     2.6200     1.0692     0.6000     0.9708 
   N  16    2.0056     1.8754     1.3025     2.5831     2.9388     2.8665 
   C  17    2.1307     2.5517     2.3881     2.3301     2.2144     1.7380 
   O  18    2.6520     3.0132     2.7596     2.9034     2.8114     2.3326 
   C  19    3.6894     4.0485     3.7675     3.9155     3.7659     3.2370 
   S  20    3.1673     3.5693     3.3473     3.3523     3.1756     2.6388 
   O  21    3.5656     3.9048     3.6051     3.8170     3.6962     3.1842 
   O  22    2.8015     3.1369     2.8515     3.0766     3.0032     2.5325 

              C  13      C  14      C  15      N  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    0.9708     0.6000     0.0000 
   N  16    3.4394     3.8055     3.5367     0.0000 
   C  17    2.0653     2.6301     2.7040     2.0749     0.0000 
   O  18    2.6281     3.2057     3.3004     2.1592     0.5979     0.0000 
   C  19    3.4183     4.0168     4.2045     2.9958     1.5854     1.0392 
   S  20    2.8183     3.4161     3.6047     2.7480     1.0374     0.6019 
   O  21    3.4001     3.9953     4.1546     2.8023     1.4922     0.9170 
   O  22    2.8332     3.4102     3.4990     2.1595     0.7949     0.2051 

              C  19      S  20      O  21      O  22
              --------------------------------------------
   C  19    0.0000 
   S  20    0.6019     0.0000 
   O  21    0.2051     0.5979     0.0000 
   O  22    0.9170     0.5979     0.7686     0.0000 



ATOMIC CHARGES
   N   1   -0.2084383250
   C   2    0.1747706881
   N   3   -0.2077961884
   C   4    0.1846005906
   C   5    0.1744089868
   C   6    0.1934348979
   N   7   -0.2122200122
   N   8   -0.0623506988
   N   9   -0.1241713650
   C  10    0.1601921014
   C  11    0.1397064687
   O  12   -0.3542007695
   C  13    0.1422182346
   C  14    0.0346296419
   C  15    0.0342114711
   N  16   -0.1053676615
   C  17    0.2393503598
   O  18   -0.2159720491
   C  19    0.2097602627
   S  20    0.0960700897
   O  21   -0.1464183619
   O  22   -0.1464183619


BOND ANGLES
   2    1    6  Car  Nar  Car    120.001
   1    2   17  Nar  Car   C3    120.004
   3    2   17  Nar  Car   C3    119.995
   1    2    3  Nar  Car  Nar    120.001
   2    3    4  Car  Nar  Car    120.003
   3    4    5  Nar  Car  Car    119.996
   3    4    7  Nar  Car  Nar    132.004
   5    4    7  Car  Car  Nar    108.000
   4    5    6  Car  Car  Car    119.996
   4    5    9  Car  Car  Nar    108.000
   6    5    9  Car  Car  Nar    132.004
   1    6    5  Nar  Car  Car    120.003
   5    6   16  Car  Car  Npl    119.996
   1    6   16  Nar  Car  Npl    120.001
   4    7    8  Car  Nar  Nar    108.003
   4    7   10  Car  Nar   C3    123.000
   8    7   10  Nar  Nar   C3    128.998
   7    8    9  Nar  Nar  Nar    107.994
   5    9    8  Car  Nar  Nar    108.003
   7   10   11  Nar   C3   C3    135.000
  10   11   12   C3   C3   O3    125.999
  10   11   15   C3   C3   C3    126.002
  12   11   15   O3   C3   C3    107.999
  11   12   13   C3   O3   C3    108.003
  12   13   14   O3   C3   C3    107.996
  13   14   15   C3   C3   C3    107.999
  11   15   14   C3   C3   C3    108.003
   2   17   18  Car   C3   O3    119.992
  17   18   20   C3   O3  So2    119.674
  18   20   19   O3  So2   C3    119.356
  18   20   21   O3  So2   O2     99.671
  18   20   22   O3  So2   O2     19.685
  19   20   21   C3  So2   O2     19.685
  19   20   22   C3  So2   O2     99.671
  21   20   22   O2  So2   O2     79.987


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


CHIRAL ATOMS
   1    2    3    4      0.026