Sign In Join Free

Products Information

Amifostine
Amifostine ID: B184430
CAS:112901-68-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:P(=O)(SCCNCCCN)(O)O.O.O.O	
FORMULA: C5H21N2O6PS
MASS: 268.2688
EXACT MASS: 268.0857940
INTERATOMIC DISTANCES

              P   1      O   2      S   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    0.7458     0.0000 
   S   3    0.7432     1.2915     0.0000 
   O   4    0.7468     1.2935     1.2875     0.0000 
   O   5    0.7417     1.4875     0.7391     0.7426     0.0000 
   C   6    1.2875     1.4879     0.7468     1.9693     1.4859     0.0000 
   N   7    2.5750     2.6808     1.9693     3.2426     2.6797     1.2875 
   N   8    5.1375     5.1914     4.5114     5.7954     5.1908     3.8500 
   C   9    3.8542     3.9257     3.2343     4.5156     3.9249     2.5667 
   O  10    2.8841     2.7102     3.6192     2.4824     3.2231     4.1131 
   O  11    2.6823     2.8698     3.3046     2.0173     2.6949     3.9633 
   O  12    2.9539     3.3451     3.4257     2.2101     2.7162     4.1520 
   C  13    1.9637     2.2270     1.2875     2.5750     1.9653     0.7391 
   C  14    3.2334     3.3997     2.5708     3.8583     3.2343     1.9596 
   C  15    4.5149     4.6355     3.8583     5.1458     4.5156     3.2334 
   H  16    2.1506     2.0522     2.8803     1.7385     2.4778     3.4002 
   H  17    2.1426     2.4882     2.6864     1.4170     2.0254     3.3857 
   H  18    3.3798     3.6071     3.9627     2.6813     3.3087     4.6476 
   H  19    3.4018     3.3386     4.1112     2.8832     3.6192     4.6716 
   H  20    2.6148     3.1402     2.9576     1.8811     2.2211     3.7026 
   H  21    3.6969     4.0847     4.1507     2.9520     3.4307     4.8830 

              N   7      N   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.5625     0.0000 
   C   9    1.2792     1.2833     0.0000 
   O  10    5.3695     7.9001     6.6297     0.0000 
   O  11    5.2476     7.8068     6.5248     1.3504     0.0000 
   O  12    5.3915     7.9042     6.6411     2.3044     0.9542     0.0000 
   C  13    0.7426     3.2292     1.9596     4.8299     4.5919     4.6815 
   C  14    0.7354     1.9596     0.7391     6.0700     5.8751     5.9454 
   C  15    1.9596     0.7354     0.7426     7.3291     7.1626     7.2204 
   H  16    4.6705     7.2168     5.9399     0.7468     1.1514     2.0241 
   H  17    4.6530     7.1966     5.9207     1.8508     0.7396     0.8613 
   H  18    5.9238     8.4741     7.1958     1.8227     0.7426     0.8730 
   H  19    5.9490     8.5005     7.2218     0.7391     1.1927     2.0517 
   H  20    4.8884     7.3510     6.1075     2.7619     1.4742     0.7396 
   H  21    6.1103     8.6055     7.3501     2.7442     1.4740     0.7447 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2833     0.0000 
   C  15    2.5708     1.2875     0.0000 
   H  16    4.1070     5.3598     6.6284     0.0000 
   H  17    3.9682     5.2481     6.5335     1.3502     0.0000 
   H  18    5.2476     6.5289     7.8151     1.8394     1.2833     0.0000 
   H  19    5.3655     6.6297     7.9042     1.2875     1.8888     1.3503 
   H  20    4.1585     5.3934     6.6508     2.3043     0.9542     1.6041 
   H  21    5.3924     6.6459     7.9131     2.6217     1.5967     0.9583 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.6590     0.0000 
   H  21    2.3085     1.2833     0.0000 



ATOMIC CHARGES
   P   1    0.4453591835
   O   2   -0.2411848560
   S   3   -0.0253274299
   O   4   -0.1297366632
   O   5   -0.1297366632
   C   6    0.0877856536
   N   7   -0.2170625404
   N   8   -0.1313375914
   C   9    0.0392924716
   O  10   -0.4104664878
   O  11   -0.4104664878
   O  12   -0.4104664878
   C  13    0.1008947468
   C  14    0.0902655567
   C  15    0.1107881320
   H  16    0.2052332439
   H  17    0.2052332439
   H  18    0.2052332439
   H  19    0.2052332439
   H  20    0.2052332439
   H  21    0.2052332439


BOND ANGLES
   2    1    3   O2  Pac   S3    120.301
   2    1    4   O2  Pac   O3    120.143
   2    1    5   O2  Pac   O3    179.974
   3    1    4   S3  Pac   O3    119.556
   3    1    5   S3  Pac   O3     59.699
   4    1    5   O3  Pac   O3     59.857
   1    3    6  Pac   S3   C3    119.556
   3    6   13   S3   C3   C3    120.111
  13    7   14   C3   N3   C3    120.503
  14    9   15   C3   C3   C3    120.665
  16   10   19   HO   O3   HO    120.111
  17   11   18   HO   O3   HO    119.946
  20   12   21   HO   O3   HO    119.671
   6   13    7   C3   C3   N3    120.665
   7   14    9   N3   C3   C3    120.346
   8   15    9   N3   C3   C3    120.503


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