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(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol ID: AN-49595
CAS:1637-39-4
Supplier:AN PharmaTech Co Ltd

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SMILES:OC/C(=C/CNc1ncnc2nc[nH]c12)/C	449093
FORMULA: C10H13N5O
MASS: 219.2431
EXACT MASS: 219.1120101
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    4.3589     0.0000 
   N   3    6.4418     2.1709     0.0000 
   N   4    5.2915     1.7321     2.6956     0.0000 
   N   5    7.6942     3.3392     1.6094     2.9792     0.0000 
   N   6    7.0000     3.0000     2.5575     1.7321     1.8227     0.0000 
   C   7    6.0828     1.7320     0.9941     1.7321     1.6117     1.7320 
   C   8    3.4641     1.0001     3.1698     2.0000     4.2537     3.6056 
   C   9    5.1962     1.0000     1.8227     1.0001     2.5575     2.0000 
   C  10    2.6457     1.7321     3.7997     3.0000     5.0699     4.5826 
   C  11    6.9282     2.6457     1.6117     2.0000     0.9941     1.0000 
   C  12    1.7320     2.6458     4.7720     3.6055     5.9705     5.2915 
   C  13    1.0000     3.4641     5.4920     4.5826     6.8012     6.2450 
   C  14    7.4289     3.1209     0.9940     3.3000     0.9940     2.5961 
   C  15    2.0000     3.0000     5.1687     3.4641     6.1629     5.1962 
   C  16    6.2450     2.6458     2.9792     1.0000     2.6956     1.0001 
   H  17    3.1021     1.5968     3.7506     2.1943     4.7393     3.8982 
   H  18    3.8917     1.0813     3.0971     1.4332     3.9703     3.1102 
   H  19    4.4726     0.6200     1.9729     2.2901     3.3657     3.3533 
   H  20    2.8292     1.8397     3.6901     3.3533     5.0873     4.8212 
   H  21    6.1681     2.0944     0.6200     3.0069     2.2071     3.1226 
   H  22    1.5968     3.1021     5.0314     4.3997     6.4080     5.9981 
   H  23    1.0813     3.8917     5.8251     5.1245     7.2042     6.7558 
   H  24    7.8591     3.6187     1.4478     3.9140     1.4478     3.1773 
   H  25    1.4956     3.5505     5.7209     4.0840     6.7618     5.8161 
   H  26    2.3716     3.3533     5.4922     3.5191     6.3586     5.2330 
   H  27    2.5558     2.4825     4.6337     2.8441     5.5686     4.5762 
   H  28    6.4222     3.1408     3.5979     1.4158     3.2152     1.4158 
   H  29    0.6200     4.8708     6.9067     5.8808     8.2099     7.5792 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    3.4641     1.0000     2.6458     0.0000 
   C  11    1.0000     3.4641     1.7320     4.3589     0.0000 
   C  12    4.3589     1.7320     3.4641     1.0000     5.1962     0.0000 
   C  13    5.1962     2.6457     4.3589     1.7320     6.0828     1.0000 
   C  14    1.6094     4.1097     2.5961     4.7843     1.6094     5.7480 
   C  15    4.5826     2.0000     3.6056     1.7320     5.2915     1.0000 
   C  16    2.0000     3.0000     1.7321     4.0000     1.7321     4.5826 
   H  17    3.1512     0.6199     2.1829     1.0812     3.8917     1.4155 
   H  18    2.4059     0.6200     1.4156     1.5967     3.1022     2.1829 
   H  19    1.8397     1.4158     1.4158     1.8397     2.8292     2.8292 
   H  20    3.5191     1.4158     2.8292     0.6201     4.4726     1.4158 
   H  21    1.4478     3.0766     2.0431     3.5605     2.2100     4.5558 
   H  22    4.8210     2.4059     4.0506     1.4155     5.7469     1.0812 
   H  23    5.6148     3.1512     4.8281     2.1828     6.5338     1.5967 
   H  24    2.2072     4.6173     3.1773     5.2268     2.2072     6.2083 
   H  25    5.1724     2.5557     4.2047     2.1114     5.9015     1.1766 
   H  26    4.8212     2.3715     3.8242     2.2900     5.4428     1.6199 
   H  27    4.0019     1.4955     3.0148     1.5200     4.6842     1.1766 
   H  28    2.6200     3.3533     2.2901     4.3433     2.2901     4.8212 
   H  29    6.6018     4.0130     5.7415     3.1407     7.4716     2.2901 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.4838     0.0000 
   C  15    1.7320     6.0983     0.0000 
   C  16    5.5678     3.3000     4.3589     0.0000 
   H  17    2.4059     4.6686     1.4332     3.1671     0.0000 
   H  18    3.1512     3.9679     2.1943     2.4267     0.7971     0.0000 
   H  19    3.5192     2.9651     3.3533     3.1408     2.0354     1.6620 
   H  20    1.8397     4.6841     2.2901     4.3433     1.6620     2.0354 
   H  21    5.1930     1.4478     5.0618     3.4394     3.6869     3.1270 
   H  22    0.6200     6.0254     2.0295     5.3983     2.3120     2.9752 
   H  23    0.6200     6.8190     2.3451     6.1176     2.9752     3.6917 
   H  24    6.8951     0.6200     6.6156     3.9140     5.1944     4.5207 
   H  25    1.5200     6.6654     0.6200     4.9753     2.0228     2.8002 
   H  26    2.2900     6.3848     0.6200     4.3317     1.7577     2.4187 
   H  27    2.1114     5.5425     0.6200     3.7437     0.8859     1.5992 
   H  28    5.8193     3.8842     4.4726     0.6200     3.4185     2.7467 
   H  29    1.4158     7.8990     2.6200     6.8428     3.6870     4.4690 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.7320     0.0000 
   H  21    1.7303     3.3592     0.0000 
   H  22    3.0690     1.3414     4.6917     0.0000 
   H  23    3.8653     2.1355     5.4744     0.7971     0.0000 
   H  24    3.3884     5.0700     1.7220     6.4072     7.1930     0.0000 
   H  25    3.8536     2.5890     5.5787     1.9808     2.0775     7.1686 
   H  26    3.7759     2.8736     5.4446     2.6367     2.8867     6.9288 
   H  27    2.8995     2.1342     4.5707     2.2545     2.7298     6.0755 
   H  28    3.6739     4.7432     4.0584     5.7092     6.3937     4.4924 
   H  29    4.9340     3.2380     6.5971     1.9203     1.2046     8.3048 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    5.0752     4.3589     3.8755     0.0000 
   H  29    2.1060     2.9788     3.1721     7.0323     0.0000 



ATOMIC CHARGES
   O   1   -0.3907444809
   N   2   -0.3237509032
   N   3   -0.3404244495
   N   4   -0.2187026539
   N   5   -0.2164451815
   N   6   -0.2144259429
   C   7    0.1252967159
   C   8    0.0291245390
   C   9    0.1479340958
   C  10   -0.0659646285
   C  11    0.1825085971
   C  12   -0.0500333179
   C  13    0.0650939360
   C  14    0.0962898174
   C  15   -0.0415933155
   C  16    0.1205421168
   H  17    0.0505376657
   H  18    0.0505376657
   H  19    0.1478314239
   H  20    0.0587731813
   H  21    0.1669464462
   H  22    0.0603791051
   H  23    0.0603791051
   H  24    0.1027411620
   H  25    0.0275079548
   H  26    0.0275079548
   H  27    0.0275079548
   H  28    0.1048115570
   H  29    0.2098338795


BOND ANGLES
  13    1   29   C3   O3   HO    120.001
   8    2    9   C3  Npl  Car    119.998
   8    2   19   C3  Npl   HC    120.000
   9    2   19  Car  Npl   HC    120.002
   7    3   14  Car  Nar  Car    108.101
   7    3   21  Car  Nar   HC    125.949
  14    3   21  Car  Nar   HC    125.950
   9    4   16  Car  Nar  Car    119.998
  11    5   14  Car  Nar  Car    108.101
  11    6   16  Car  Nar  Car    120.001
   3    7    9  Nar  Car  Car    132.149
   3    7   11  Nar  Car  Car    107.850
   9    7   11  Car  Car  Car    120.001
   2    8   10  Npl   C3   C2    119.998
   2    8   17  Npl   C3   HC    160.007
   2    8   18  Npl   C3   HC     79.998
  10    8   17   C2   C3   HC     79.995
  10    8   18   C2   C3   HC    160.004
  17    8   18   HC   C3   HC     80.009
   2    9    4  Npl  Car  Nar    119.998
   2    9    7  Npl  Car  Car    120.001
   4    9    7  Nar  Car  Car    120.001
   8   10   12   C3   C2   C2    120.001
   8   10   20   C3   C2   HC    119.997
  12   10   20   C2   C2   HC    120.002
   5   11    6  Nar  Car  Nar    132.149
   5   11    7  Nar  Car  Car    107.850
   6   11    7  Nar  Car  Car    120.001
  10   12   13   C2   C2   C3    120.001
  10   12   15   C2   C2   C3    119.999
  13   12   15   C3   C2   C3    120.001
   1   13   12   O3   C3   C2    120.001
   1   13   22   O3   C3   HC    160.002
   1   13   23   O3   C3   HC     80.004
  12   13   22   C2   C3   HC     79.997
  12   13   23   C2   C3   HC    159.996
  22   13   23   HC   C3   HC     79.999
   3   14    5  Nar  Car  Nar    108.098
   3   14   24  Nar  Car   HC    125.951
   5   14   24  Nar  Car   HC    125.951
  12   15   25   C2   C3   HC     90.001
  12   15   26   C2   C3   HC    179.974
  12   15   27   C2   C3   HC     89.999
  25   15   26   HC   C3   HC     90.000
  25   15   27   HC   C3   HC    179.974
  26   15   27   HC   C3   HC     90.000
   4   16    6  Nar  Car  Nar    119.998
   4   16   28  Nar  Car   HC    120.002
   6   16   28  Nar  Car   HC    120.000


TORSION ANGLES
  29    1   13   12    179.974
  29    1   13   22      0.026
  29    1   13   23      0.026
   9    2    8   10    179.974
   9    2    8   17      0.026
   9    2    8   18      0.026
  19    2    8   10      0.026
  19    2    8   17    179.974
  19    2    8   18    179.974
   8    2    9    4      0.026
   8    2    9    7    179.974
  19    2    9    4    179.974
  19    2    9    7      0.026
  14    3    7    9    179.974
  14    3    7   11      0.026
  21    3    7    9      0.026
  21    3    7   11    179.974
   7    3   14    5      0.026
   7    3   14   24    179.974
  21    3   14    5    179.974
  21    3   14   24      0.026
  16    4    9    2    179.974
  16    4    9    7      0.026
   9    4   16    6      0.026
   9    4   16   28    179.974
  14    5   11    6    179.974
  14    5   11    7      0.026
  11    5   14    3      0.026
  11    5   14   24    179.974
  16    6   11    5    179.974
  16    6   11    7      0.026
  11    6   16    4      0.026
  11    6   16   28    179.974
   3    7    9    2      0.026
   3    7    9    4    179.974
  11    7    9    2    179.974
  11    7    9    4      0.026
   3    7   11    5      0.026
   3    7   11    6    179.974
   9    7   11    5    179.974
   9    7   11    6      0.026
   2    8   10   12    179.974
   2    8   10   20      0.026
  17    8   10   12      0.026
  17    8   10   20    179.974
  18    8   10   12      0.026
  18    8   10   20    179.974
   8   10   12   13    179.974
   8   10   12   15      0.026
  20   10   12   13      0.026
  20   10   12   15    179.974
  10   12   13    1    179.974
  10   12   13   22      0.026
  10   12   13   23      0.026
  15   12   13    1      0.026
  15   12   13   22    179.974
  15   12   13   23    179.974
  10   12   15   25    179.974
  10   12   15   26      0.026
  10   12   15   27      0.026
  13   12   15   25      0.026
  13   12   15   26    179.974
  13   12   15   27    179.974