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N6-(delta 2-Isopentenyl)-adenine
N6-(delta 2-Isopentenyl)-adenine ID: API-45586
CAS:2365-40-4
Supplier:APIchem

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SMILES:N(c1ncnc2nc[nH]c12)CC=C(C)C	ChemMol.com
FORMULA: C10H13N5
MASS: 203.2437
EXACT MASS: 203.1170954
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.1709     0.0000 
   N   3    1.7321     2.6956     0.0000 
   N   4    3.3392     1.6094     2.9792     0.0000 
   N   5    3.0000     2.5575     1.7321     1.8227     0.0000 
   C   6    1.7320     0.9941     1.7321     1.6117     1.7320     0.0000 
   C   7    1.0000     1.8227     1.0001     2.5575     2.0000     1.0000 
   C   8    1.0001     3.1698     2.0000     4.2537     3.6056     2.6458 
   C   9    2.6457     1.6117     2.0000     0.9941     1.0000     1.0000 
   C  10    1.7321     3.7997     3.0000     5.0699     4.5826     3.4641 
   C  11    2.6458     4.7720     3.6055     5.9705     5.2915     4.3589 
   C  12    3.1209     0.9940     3.3000     0.9940     2.5961     1.6094 
   C  13    3.4641     5.4920     4.5826     6.8012     6.2450     5.1962 
   C  14    3.0000     5.1687     3.4641     6.1629     5.1962     4.5826 
   C  15    2.6458     2.9792     1.0000     2.6956     1.0001     2.0000 
   H  16    1.5968     3.7506     2.1943     4.7393     3.8982     3.1512 
   H  17    1.0813     3.0971     1.4332     3.9703     3.1102     2.4059 
   H  18    0.6200     1.9729     2.2901     3.3657     3.3533     1.8397 
   H  19    1.8397     3.6901     3.3533     5.0873     4.8212     3.5191 
   H  20    2.0944     0.6201     3.0069     2.2072     3.1226     1.4479 
   H  21    3.6187     1.4478     3.9140     1.4478     3.1773     2.2072 
   H  22    3.5505     5.7209     4.0840     6.7618     5.8161     5.1724 
   H  23    3.3533     5.4922     3.5191     6.3586     5.2330     4.8212 
   H  24    3.1995     5.1139     4.5067     6.4997     6.1022     4.9156 
   H  25    4.0131     5.9791     5.1927     7.3375     6.8428     5.7415 
   H  26    3.8121     5.9112     4.7390     7.1439     6.4446     5.5323 
   H  27    2.4825     4.6337     2.8441     5.5686     4.5762     4.0019 
   H  28    3.1408     3.5979     1.4158     3.2152     1.4158     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     3.4641     0.0000 
   C  10    2.6458     1.0000     4.3589     0.0000 
   C  11    3.4641     1.7320     5.1962     1.0000     0.0000 
   C  12    2.5961     4.1097     1.6094     4.7843     5.7480     0.0000 
   C  13    4.3589     2.6457     6.0828     1.7320     1.0000     6.4838 
   C  14    3.6056     2.0000     5.2915     1.7320     1.0000     6.0983 
   C  15    1.7321     3.0000     1.7321     4.0000     4.5826     3.3000 
   H  16    2.1829     0.6199     3.8917     1.0812     1.4155     4.6686 
   H  17    1.4156     0.6200     3.1022     1.5967     2.1829     3.9679 
   H  18    1.4158     1.4158     2.8292     1.8397     2.8292     2.9651 
   H  19    2.8292     1.4158     4.4726     0.6201     1.4158     4.6841 
   H  20    2.0432     3.0765     2.2101     3.5605     4.5558     1.4479 
   H  21    3.1773     4.6173     2.2072     5.2268     6.2083     0.6200 
   H  22    4.2047     2.5557     5.9015     2.1114     1.1766     6.6654 
   H  23    3.8242     2.3715     5.4428     2.2900     1.6199     6.3848 
   H  24    4.1517     2.5121     5.8449     1.5200     1.1766     6.1078 
   H  25    4.9340     3.2380     6.6486     2.2901     1.6200     6.9731 
   H  26    4.6403     2.9083     6.3723     2.1114     1.1766     6.8951 
   H  27    3.0148     1.4955     4.6842     1.5200     1.1766     5.5425 
   H  28    2.2901     3.3533     2.2901     4.3433     4.8212     3.8842 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    5.5678     4.3589     0.0000 
   H  16    2.4059     1.4332     3.1671     0.0000 
   H  17    3.1512     2.1943     2.4267     0.7971     0.0000 
   H  18    3.5192     3.3533     3.1408     2.0354     1.6620     0.0000 
   H  19    1.8397     2.2901     4.3433     1.6620     2.0354     1.7320 
   H  20    5.1930     5.0618     3.4394     3.6869     3.1270     1.7302 
   H  21    6.8951     6.6156     3.9140     5.1944     4.5207     3.3884 
   H  22    1.5200     0.6200     4.9753     2.0228     2.8002     3.8536 
   H  23    2.2900     0.6200     4.3317     1.7577     2.4187     3.7759 
   H  24    0.6200     2.1114     5.5055     2.4199     3.0828     3.1552 
   H  25    0.6200     2.2901     6.1810     3.0231     3.7599     4.0130 
   H  26    0.6200     1.5200     5.6972     2.5475     3.3355     3.9475 
   H  27    2.1114     0.6200     3.7437     0.8859     1.5992     2.8995 
   H  28    5.8193     4.4726     0.6200     3.4185     2.7467     3.6739 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.3591     0.0000 
   H  21    5.0700     1.7221     0.0000 
   H  22    2.5890     5.5786     7.1686     0.0000 
   H  23    2.8736     5.4445     6.9288     0.8768     0.0000 
   H  24    1.4245     4.7663     6.4838     2.0379     2.7144     0.0000 
   H  25    2.2901     5.6412     7.3571     1.9721     2.8059     0.8768 
   H  26    2.3470     5.6555     7.3358     1.1121     1.9721     1.2400 
   H  27    2.1342     4.5706     6.0755     1.2399     0.8768     2.3520 
   H  28    4.7432     4.0585     4.4924     5.0752     4.3589     5.8173 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.7145     2.0379     0.0000 
   H  28    6.4384     5.8870     3.8755     0.0000 



ATOMIC CHARGES
   N   1   -0.3237519485
   N   2   -0.3404244495
   N   3   -0.2187026539
   N   4   -0.2164451815
   N   5   -0.2144259429
   C   6    0.1252967159
   C   7    0.1479340921
   C   8    0.0290464699
   C   9    0.1825085971
   C  10   -0.0683742641
   C  11   -0.0781550572
   C  12    0.0962898174
   C  13   -0.0440004042
   C  14   -0.0440004042
   C  15    0.1205421168
   H  16    0.0505366617
   H  17    0.0505366617
   H  18    0.1478314193
   H  19    0.0586933290
   H  20    0.1669464462
   H  21    0.1027411620
   H  22    0.0274275433
   H  23    0.0274275433
   H  24    0.0274275433
   H  25    0.0274275433
   H  26    0.0274275433
   H  27    0.0274275433
   H  28    0.1048115570


BOND ANGLES
   7    1    8  Car  Npl   C3    119.998
   7    1   18  Car  Npl   HC    120.002
   8    1   18   C3  Npl   HC    120.000
   6    2   12  Car  Nar  Car    108.101
   6    2   20  Car  Nar   HC    125.946
  12    2   20  Car  Nar   HC    125.953
   7    3   15  Car  Nar  Car    119.998
   9    4   12  Car  Nar  Car    108.101
   9    5   15  Car  Nar  Car    120.001
   2    6    7  Nar  Car  Car    132.149
   2    6    9  Nar  Car  Car    107.850
   7    6    9  Car  Car  Car    120.001
   1    7    3  Npl  Car  Nar    119.998
   1    7    6  Npl  Car  Car    120.001
   3    7    6  Nar  Car  Car    120.001
   1    8   10  Npl   C3   C2    119.998
   1    8   16  Npl   C3   HC    160.007
   1    8   17  Npl   C3   HC     79.998
  10    8   16   C2   C3   HC     79.995
  10    8   17   C2   C3   HC    160.004
  16    8   17   HC   C3   HC     80.009
   4    9    5  Nar  Car  Nar    132.149
   4    9    6  Nar  Car  Car    107.850
   5    9    6  Nar  Car  Car    120.001
   8   10   11   C3   C2   C2    120.001
   8   10   19   C3   C2   HC    119.997
  11   10   19   C2   C2   HC    120.002
  10   11   13   C2   C2   C3    120.001
  10   11   14   C2   C2   C3    119.999
  13   11   14   C3   C2   C3    120.001
   2   12    4  Nar  Car  Nar    108.098
   2   12   21  Nar  Car   HC    125.951
   4   12   21  Nar  Car   HC    125.951
  11   13   24   C2   C3   HC     90.000
  11   13   25   C2   C3   HC    179.974
  11   13   26   C2   C3   HC     90.000
  24   13   25   HC   C3   HC     90.000
  24   13   26   HC   C3   HC    179.974
  25   13   26   HC   C3   HC     90.000
  11   14   22   C2   C3   HC     90.001
  11   14   23   C2   C3   HC    179.974
  11   14   27   C2   C3   HC     89.999
  22   14   23   HC   C3   HC     90.000
  22   14   27   HC   C3   HC    179.974
  23   14   27   HC   C3   HC     90.000
   3   15    5  Nar  Car  Nar    119.998
   3   15   28  Nar  Car   HC    120.002
   5   15   28  Nar  Car   HC    120.000


TORSION ANGLES
   8    1    7    3      0.026
   8    1    7    6    179.974
  18    1    7    3    179.974
  18    1    7    6      0.026
   7    1    8   10    179.974
   7    1    8   16      0.026
   7    1    8   17      0.026
  18    1    8   10      0.026
  18    1    8   16    179.974
  18    1    8   17    179.974
  12    2    6    7    179.974
  12    2    6    9      0.026
  20    2    6    7      0.026
  20    2    6    9    179.974
   6    2   12    4      0.026
   6    2   12   21    179.974
  20    2   12    4    179.974
  20    2   12   21      0.026
  15    3    7    1    179.974
  15    3    7    6      0.026
   7    3   15    5      0.026
   7    3   15   28    179.974
  12    4    9    5    179.974
  12    4    9    6      0.026
   9    4   12    2      0.026
   9    4   12   21    179.974
  15    5    9    4    179.974
  15    5    9    6      0.026
   9    5   15    3      0.026
   9    5   15   28    179.974
   2    6    7    1      0.026
   2    6    7    3    179.974
   9    6    7    1    179.974
   9    6    7    3      0.026
   2    6    9    4      0.026
   2    6    9    5    179.974
   7    6    9    4    179.974
   7    6    9    5      0.026
   1    8   10   11    179.974
   1    8   10   19      0.026
  16    8   10   11      0.026
  16    8   10   19    179.974
  17    8   10   11      0.026
  17    8   10   19    179.974
   8   10   11   13    179.974
   8   10   11   14      0.026
  19   10   11   13      0.026
  19   10   11   14    179.974
  10   11   13   24      0.026
  10   11   13   25    180.000
  10   11   13   26    179.974
  14   11   13   24    179.974
  14   11   13   25    180.000
  14   11   13   26      0.026
  10   11   14   22    179.974
  10   11   14   23      0.026
  10   11   14   27      0.026
  13   11   14   22      0.026
  13   11   14   23    179.974
  13   11   14   27    179.974