Sign In Join Free

Products Information

6,7-dihydro-2-(methylthio)-5H-cyclopenta[d]pyrimidin-4-ol
6,7-dihydro-2-(methylthio)-5H-cyclopenta[d]pyrimidin-4-ol
ID: BP-12011
Supplier:BroadPharm

Get a quote


SMILES:n1c(c2c(nc1SC)CCC2)O	
FORMULA: C8H10N2OS
MASS: 182.2428
EXACT MASS: 182.0513840
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    0.6000     1.0398     0.0000 
   C   4    1.0417     0.6011     1.2021     0.0000 
   N   5    1.0398     1.2000     0.6010     1.0399     0.0000 
   C   6    1.2021     1.0399     1.0417     0.6000     0.6011     0.0000 
   S   7    1.0378     1.5863     0.5975     1.7996     1.0375     1.5870 
   O   8    1.0398     0.6000     1.5878     1.0399     1.8000     1.5879 
   C   9    1.6234     1.0975     1.7945     0.6008     1.5409     0.9726 
   C  10    1.7945     1.5409     1.6234     0.9726     1.0975     0.6008 
   C  11    1.9853     1.5616     1.9853     0.9684     1.5616     0.9684 
   C  12    1.5825     2.0740     1.0341     2.1601     1.1964     1.7975 

              S   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   O   8    2.0776     0.0000 
   C   9    2.3908     1.3036     0.0000 
   C  10    2.1322     2.0098     0.9750     0.0000 
   C  11    2.5508     1.8758     0.6001     0.6001     0.0000 
   C  12    0.5958     2.6108     2.7142     2.2439     2.7525     0.0000 




ATOMIC CHARGES
   N   1   -0.1830443566
   C   2    0.2780510395
   C   3    0.1925066368
   C   4    0.0492656274
   N   5   -0.2257075698
   C   6    0.0617551069
   S   7   -0.0746918082
   O   8   -0.2654419527
   C   9    0.0328587332
   C  10    0.0460537688
   C  11    0.0111645236
   C  12    0.0772302511


BOND ANGLES
   2    1    3  Car  Nar  Car    119.944
   1    2    4  Nar  Car  Car    120.118
   1    2    8  Nar  Car   O3    119.944
   4    2    8  Car  Car   O3    119.939
   1    3    5  Nar  Car  Nar    119.944
   1    3    7  Nar  Car   S3    120.140
   5    3    7  Nar  Car   S3    119.917
   2    4    6  Car  Car  Car    119.939
   2    4    9  Car  Car   C3    131.877
   6    4    9  Car  Car   C3    108.185
   3    5    6  Car  Nar  Car    120.118
   4    6   10  Car  Car   C3    108.185
   4    6    5  Car  Car  Nar    119.939
   5    6   10  Nar  Car   C3    131.877
   3    7   12  Car   S3   C3    120.140
   4    9   11  Car   C3   C3    107.492
   6   10   11  Car   C3   C3    107.492
   9   11   10   C3   C3   C3    108.647


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