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Nafamostat Mesilate
Nafamostat Mesilate ID: B187178
CAS:82956-11-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(=O)(=O)(O)C.S(=O)(=O)(O)C.C(=O)(Oc1cc2c(cc(C(=N)N)cc2)cc1)c1ccc(NC(=N)N)cc1	
FORMULA: C21H25N5O8S2
MASS: 539.5819
EXACT MASS: 539.1144548
INTERATOMIC DISTANCES

              S   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.4633     0.0000 
   C   3    5.5478     4.0747     0.0000 
   C   4    2.8800     4.0011     3.3983     0.0000 
   C   5   10.0163     7.5827     4.6284     8.0191     0.0000 
   C   6    9.3632     7.0644     3.9208     7.3008     0.7432     0.0000 
   O   7    6.2342     4.7946     0.7411     3.9241     4.1274     3.3957 
   C   8    8.7388     6.3455     3.4011     6.7994     1.2792     0.7396 
   C   9    8.0883     5.8619     2.6797     6.0760     1.9530     1.2750 
   N  10    3.6144     4.3654     2.9639     0.7391     7.5230     6.7927 
   O  11    0.7417     2.9401     4.8116     2.3308     9.2755     8.6216 
   O  12    0.7458     3.9891     5.5138     2.5030    10.0804     9.4021 
   O  13    4.0586     0.7458     3.5859     4.1299     6.8595     6.3576 
   O  14    3.0332     0.7417     3.5892     3.2625     7.4453     6.8765 
   C  15    4.9675     3.9457     0.7447     2.6706     5.3485     4.6314 
   C  16    8.1116     6.1711     2.5750     5.8927     2.2183     1.4750 
   N  17    2.6733     4.4620     4.1306     0.7426     8.7430     8.0207 
   N  18   10.6506     8.3007     5.1908     8.5525     0.7468     1.2875 
   C  19    6.8287     5.0681     1.2875     4.6345     3.3932     2.6677 
   O  20    5.5137     3.5892     0.7417     3.7071     4.5073     3.8500 
   C  21    7.5039     5.8036     1.9604     5.1902     2.9666     2.2233 
   C  22    9.3833     7.3231     3.8500     7.1489     1.2879     0.7417 
   O  23    0.7417     3.0332     5.6794     3.3787    10.0073     9.3833 
   O  24    3.9891     0.7458     4.6319     4.7447     7.7899     7.3247 
   C  25    8.7816     6.9081     3.2338     6.4672     1.9619     1.2822 
   C  26    7.4537     5.1211     2.2255     5.5986     2.5667     1.9612 
   C  27    4.2704     3.2882     1.2875     2.2233     5.8853     5.1902 
   C  28    5.1661     4.5724     1.2827     2.5667     5.5986     4.8616 
   N  29    2.5030     3.2584     3.2329     0.7458     7.8449     7.1483 
   N  30   10.0804     7.4448     4.8625     8.2571     0.7458     1.2915 
   C  31    3.9843     4.1010     2.2213     1.2875     6.7915     6.0641 
   C  32    2.9401     0.7417     4.6293     4.0088     8.3059     7.7746 
   C  33    0.7458     4.0586     6.2894     3.5045    10.7612    10.1090 
   C  34    6.8010     4.6866     1.4859     4.8654     3.2261     2.5625 
   C  35    3.7231     3.3883     1.9604     1.4838     6.5869     5.8812 
   C  36    4.7181     4.6374     1.9579     1.9596     6.3337     5.5953 
   H  37    1.2822     3.4605     6.3907     4.0899    10.6598    10.0495 
   H  38    3.9167     1.2915     5.3316     5.1178     8.5194     8.0627 

              O   7      C   8      C   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.9701     0.0000 
   C   9    2.2305     0.7396     0.0000 
   N  10    3.3970     6.3375     5.6029     0.0000 
   O  11    5.5033     7.9984     7.3467     3.0414     0.0000 
   O  12    6.1593     8.8123     8.1334     3.2384     1.0518     0.0000 
   O  13    4.2763     5.6328     5.1746     4.3757     3.4664     4.5156 
   O  14    4.3263     6.1807     5.6339     3.6260     2.4187     3.4659 
   C  15    1.2875     4.1351     3.4075     2.2192     4.2435     4.8731 
   C  16    1.9685     1.2859     0.7417     5.3530     7.3723     8.0884 
   N  17    4.6335     7.5308     6.8045     1.2875     2.2897     2.1378 
   N  18    4.6314     1.9612     2.5625     8.0207     9.9090    10.6849 
   C  19    0.7447     2.2255     1.4859     4.1306     6.0905     6.8011 
   O  20    1.2843     3.2343     2.5750     3.3945     4.7722     5.5796 
   C  21    1.2833     1.9673     1.2885     4.6294     6.7694     7.4417 
   C  22    3.2297     1.2859     1.4750     6.5880     8.6434     9.3633 
   O  23    6.3948     8.7286     8.1116     4.0901     1.0489     1.4875 
   O  24    5.3284     6.5917     6.1730     5.1096     3.5444     4.5764 
   C  25    2.5708     1.4875     1.2822     5.8878     8.0452     8.7286 
   C  26    1.9646     1.2875     0.7504     5.1893     6.7138     7.5397 
   C  27    1.9653     4.6355     3.9323     1.9583     3.5382     4.2268 
   C  28    1.4838     4.4539     3.7143     1.9596     4.4744     4.9659 
   N  29    3.8542     6.5931     5.8919     1.2843     1.8448     2.3127 
   N  30    4.4509     1.4807     2.2203     7.8114     9.3448    10.1989 
   C  31    2.6706     5.5986     4.8654     0.7426     3.3321     3.7209 
   C  32    5.3635     7.0610     6.5581     4.4800     2.5287     3.5444 
   C  33    6.9715     9.4836     8.8341     4.2435     1.4875     1.0547 
   C  34    1.2864     1.9612     1.2875     4.4497     6.0594     6.8545 
   C  35    2.5667     5.3485     4.6355     1.2792     3.0150     3.5962 
   C  36    2.2229     5.1930     4.4534     1.2833     4.0674     4.4367 
   H  37    7.1114     9.3831     8.7816     4.8095     1.7720     1.9646 
   H  38    6.0386     7.3285     6.9157     5.5575     3.5976     4.5751 

              O  13      O  14      C  15      C  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.0518     0.0000 
   C  15    3.5760     3.3612     0.0000 
   C  16    5.5224     5.8619     3.2421     0.0000 
   N  17    4.6819     3.7418     3.3970     6.6002     0.0000 
   N  18    7.5825     8.1413     5.8893     2.6677     9.2649     0.0000 
   C  19    4.4744     4.6866     1.9685     1.2875     5.3530     3.9208 
   O  20    3.0229     3.2034     1.2864     2.6797     4.4497     5.1375 
   C  21    5.2025     5.4232     2.5708     0.7483     5.8878     3.3997 
   C  22    6.6438     7.0644     4.5111     1.2750     7.8482     1.4859 
   O  23    3.6984     2.7399     5.1676     8.2022     3.2881    10.6683 
   O  24    1.0547     1.4875     4.5796     6.5524     5.1924     8.5233 
   C  25    6.2598     6.5917     3.8583     0.7375     7.1565     2.2233 
   C  26    4.4284     4.9155     2.9701     1.2921     6.3375     3.2343 
   C  27    2.9980     2.6641     0.7432     3.8625     2.9660     6.4672 
   C  28    4.2574     3.9423     0.7375     3.4062     3.2334     6.0720 
   N  29    3.4153     2.5216     2.5667     5.7988     1.2864     8.4227 
   N  30    6.7067     7.3801     5.6019     2.6726     8.9923     1.2935 
   C  31    3.9932     3.3843     1.4766     4.6345     1.9678     7.3008 
   C  32    1.4875     1.0489     4.4089     6.8359     4.3604     9.0194 
   C  33    4.6971     3.6984     5.7002     8.8554     3.1890    11.3964 
   C  34    4.0373     4.3982     2.2305     1.4859     5.6029     3.8500 
   C  35    3.2569     2.6851     1.2792     4.5153     2.2264     7.1496 
   C  36    4.4364     3.9493     1.2771     4.1346     2.5708     6.7966 
   H  37    4.1718     3.2911     5.8942     8.8963     3.9461    11.3313 
   H  38    1.7836     1.9699     5.2339     7.2945     5.4851     9.2550 

              C  19      O  20      C  21      C  22      O  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    1.4859     0.0000 
   C  21    0.7375     2.2233     0.0000 
   C  22    2.5625     3.9208     1.9604     0.0000 
   O  23    6.9360     5.5478     7.6378     9.4617     0.0000 
   O  24    5.5260     4.0776     6.2519     7.6471     3.4659     0.0000 
   C  25    1.9604     3.3997     1.2875     0.7375     8.8963     7.2887 
   C  26    1.2859     1.9612     1.4875     2.2255     7.4417     5.4232 
   C  27    2.5750     1.4838     3.2343     5.1375     4.4393     3.9569 
   C  28    2.2284     1.9595     2.6745     4.6304     5.4599     5.2355 
   N  29    4.5146     3.3970     5.1375     7.0718     2.8775     4.0011 
   N  30    3.7062     4.6294     3.4023     1.9699    10.0165     7.5827 
   C  31    3.3983     2.6699     3.9200     5.8804     4.3584     4.8293 
   C  32    5.6941     4.2083     6.4316     8.0103     2.4187     1.0518 
   C  33    7.5716     6.2594     8.2437    10.1276     1.0518     4.5156 
   C  34    0.7417     1.2875     1.2822     2.6677     6.8287     5.0704 
   C  35    3.2338     2.2233     3.8500     5.7869     3.9861     4.1091 
   C  36    2.9675     2.5635     3.3970     5.3450     5.0917     5.3438 
   H  37    7.6378     6.2301     8.3457    10.1498     0.7375     3.7728 
   H  38    6.2578     4.8002     6.9862     8.3899     3.2992     0.7432 

              C  25      C  26      C  27      C  28      N  29      N  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.9673     0.0000 
   C  27    4.5156     3.3997     0.0000 
   C  28    3.9282     3.3999     1.2843     0.0000 
   N  29    6.4250     5.3462     1.9596     2.6729     0.0000 
   N  30    2.5737     2.6729     6.0706     5.9346     8.0191     0.0000 
   C  31    5.1902     4.4467     1.2822     1.2792     1.4879     7.0710 
   C  32    7.5706     5.8231     3.7053     4.9775     3.2678     8.1801 
   C  33    9.5230     8.1981     5.0094     5.8741     3.2019    10.8210 
   C  34    2.2233     0.7396     2.6785     2.6758     4.6335     3.3946 
   C  35    5.1375     4.1274     0.7396     1.4766     1.2875     6.7942 
   C  36    4.6335     4.1276     1.4792     0.7391     2.2233     6.6737 
   H  37    9.5969     8.0988     5.1622     6.1964     3.6109    10.6424 
   H  38    8.0311     6.1657     4.5796     5.8638     4.3737     8.2968 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    4.3348     0.0000 
   C  33    4.6671     3.4664     0.0000 
   C  34    3.7071     5.3574     7.5467     0.0000 
   C  35    0.7375     3.6678     4.4462     3.3997     0.0000 
   C  36    0.7354     4.9420     5.3962     3.3977     1.2750     0.0000 
   H  37    5.0940     2.7711     1.1178     7.5039     4.7218     5.8279 
   H  38    5.3530     1.1253     4.3430     5.8118     4.6544     5.9146 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    3.4655     0.0000 



ATOMIC CHARGES
   S   1    0.0925733480
   S   2    0.0925733480
   C   3    0.3457018089
   C   4    0.5392576675
   C   5    0.4766083988
   C   6    0.0974774834
   O   7   -0.4210366716
   C   8    0.0079949181
   C   9    0.0004504221
   N  10   -0.0605009165
   O  11   -0.1466257233
   O  12   -0.1466257233
   O  13   -0.1466257233
   O  14   -0.1466257233
   C  15    0.0762295522
   C  16    0.0030410306
   N  17    0.1358185330
   N  18    0.2047061673
   C  19    0.1487676366
   O  20   -0.2444813516
   C  21    0.0376074959
   C  22    0.0079936707
   O  23   -0.2533098427
   O  24   -0.2533098427
   C  25    0.0003550772
   C  26    0.0031363727
   C  27    0.0094643802
   C  28    0.0094643802
   N  29    0.1358185330
   N  30    0.2047061673
   C  31    0.1591792521
   C  32    0.2094981618
   C  33    0.2094981618
   C  34    0.0376087441
   C  35    0.0373156237
   C  36    0.0373156237
   H  37    0.2444897795
   H  38    0.2444897795


BOND ANGLES
  11    1   12   O2  So2   O2     90.000
  11    1   23   O2  So2   O3     90.000
  11    1   33   O2  So2   C3    179.974
  12    1   23   O2  So2   O3    179.974
  12    1   33   O2  So2   C3     90.000
  23    1   33   O3  So2   C3     90.000
  13    2   14   O2  So2   O2     90.000
  13    2   24   O2  So2   O3     90.000
  13    2   32   O2  So2   C3    179.974
  14    2   24   O2  So2   O3    179.974
  14    2   32   O2  So2   C3     90.000
  24    2   32   O3  So2   C3     90.000
   7    3   15   O3   C2  Car    120.116
   7    3   20   O3   C2   O2    120.021
  15    3   20  Car   C2   O2    119.863
  10    4   17  Ng+   C+  Ng+    120.665
  10    4   29  Ng+   C+  Ng+    119.746
  17    4   29  Ng+   C+  Ng+    119.589
   6    5   18  Car   C2  Ng+    119.556
   6    5   30  Car   C2  Ng+    120.301
  18    5   30  Ng+   C2  Ng+    120.143
   5    6    8   C2  Car  Car    119.233
   5    6   22   C2  Car  Car    120.301
   8    6   22  Car  Car  Car    120.466
   3    7   19   C2   O3  Car    120.116
   6    8    9  Car  Car  Car    119.069
   8    9   26  Car  Car  Car    119.553
   8    9   16  Car  Car  Car    120.466
  16    9   26  Car  Car  Car    119.982
   4   10   31   C+  Ng+  Car    120.665
   3   15   27   C2  Car  Car    119.835
   3   15   28   C2  Car  Car    119.863
  27   15   28  Car  Car  Car    120.301
  21   16   25  Car  Car  Car    120.113
   9   16   21  Car  Car  Car    119.703
   9   16   25  Car  Car  Car    120.184
   7   19   21   O3  Car  Car    119.952
   7   19   34   O3  Car  Car    119.863
  21   19   34  Car  Car  Car    120.184
  16   21   19  Car  Car  Car    120.113
   6   22   25  Car  Car  Car    120.184
   1   23   37  So2   O3   HO    120.184
   2   24   38  So2   O3   HO    120.301
  16   25   22  Car  Car  Car    119.631
   9   26   34  Car  Car  Car    119.553
  15   27   35  Car  Car  Car    119.233
  15   28   36  Car  Car  Car    119.746
  10   31   36  Ng+  Car  Car    120.503
  10   31   35  Ng+  Car  Car    119.589
  35   31   36  Car  Car  Car    119.908
  19   34   26  Car  Car  Car    120.466
  27   35   31  Car  Car  Car    120.466
  28   36   31  Car  Car  Car    120.346


TORSION ANGLES
  17    4   10   31    179.974
  29    4   10   31      0.026
  18    5    6    8    179.974
  18    5    6   22      0.026
  30    5    6    8      0.026
  30    5    6   22    179.974
   5    6    8    9    179.974
  22    6    8    9      0.026
  19    7    3   15    179.974
  19    7    3   20      0.026
   6    8    9   26    179.974
   6    8    9   16      0.026
   8    9   26   34    179.974
  16    9   26   34      0.026
   4   10   31   36    179.974
   4   10   31   35      0.026
  27   15    3    7    179.974
  27   15    3   20      0.026
  28   15    3    7      0.026
  28   15    3   20    179.974
  25   16   21   19    179.974
   9   16   21   19      0.026
  21   19    7    3    179.974
  34   19    7    3      0.026
  16   21   19    7    179.974
  16   21   19   34      0.026
   6   22   25   16      0.026
  37   23    1   11    179.974
  37   23    1   12    180.000
  37   23    1   33      0.026
  38   24    2   13    179.974
  38   24    2   14    180.000
  38   24    2   32      0.026
  22   25   16   21    179.974
  22   25   16    9      0.026
   9   26   34   19      0.026
  35   27   15    3    179.974
  35   27   15   28      0.026
  36   28   15    3    179.974
  36   28   15   27      0.026
  10   31   36   28    179.974
  35   31   36   28      0.026
  26   34   19    7    179.974
  26   34   19   21      0.026
  31   35   27   15      0.026
  31   36   28   15      0.026
  27   35   31   10    179.974
  27   35   31   36      0.026
   8    9   16   21    179.974
   8    9   16   25      0.026
  26    9   16   21      0.026
  26    9   16   25    179.974
  25   22    6    5    179.974
  25   22    6    8      0.026