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1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl-5-boronic acid
1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl-5-boronic acid ID: B187225
CAS:70523-22-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(=O)[nH]c(=O)[nH]c1)B(O)O	
FORMULA: C4H5BN2O4
MASS: 155.9045
EXACT MASS: 156.0342371
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      B   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2993     0.0000 
   C   3    0.7500     0.7504     0.0000 
   C   4    1.5008     0.7504     1.3000     0.0000 
   C   5    0.7504     1.5000     1.2993     1.2993     0.0000 
   B   6    0.7504     1.9849     1.2993     2.2512     1.3000     0.0000 
   N   7    1.3000     1.2993     1.5008     0.7500     0.7504     1.9857 
   O   8    1.2993     1.3000     0.7504     1.9857     1.9849     1.5000 
   O   9    2.2512     1.3000     1.9857     0.7504     1.9849     3.0017 
   O  10    1.2993     2.5986     1.9845     2.7052     1.5008     0.7500 
   O  11    1.2917     2.2441     1.4936     2.6980     1.9776     0.7432 

              N   7      O   8      O   9      O  10      O  11
              -------------------------------------------------------
   N   7    0.0000 
   O   8    2.2512     0.0000 
   O   9    1.2993     2.6000     0.0000 
   O  10    2.2512     2.2500     3.4384     0.0000 
   O  11    2.5917     1.2951     3.4314     1.2951     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   N   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   B   6    0.0000000000
   N   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000


BOND ANGLES
   3    1    5  Car  Car  Car    119.982
   3    1    6  Car  Car   B2    119.982
   5    1    6  Car  Car   B2    120.037
   3    2    4  Car  Nar  Car    120.037
   1    3    2  Car  Car  Nar    119.982
   2    3    8  Nar  Car   O2    120.037
   1    3    8  Car  Car   O2    119.982
   7    4    9  Nar  Car   O2    119.982
   2    4    7  Nar  Car  Nar    119.982
   2    4    9  Nar  Car   O2    120.037
   1    5    7  Car  Car  Nar    120.037
   1    6   10  Car   B2   O3    119.982
   1    6   11  Car   B2   O3    119.717
  10    6   11   O3   B2   O3    120.301
   4    7    5  Car  Nar  Car    119.982


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