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1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione ID: AN-15203
CAS:163252-36-6
Supplier:AN PharmaTech Co Ltd

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SMILES:F[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1cc(c(=O)[nH]c1=O)C)CO	73115
FORMULA: C10H13FN2O5
MASS: 260.2190
EXACT MASS: 260.0808497
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    2.5876     0.0000 
   O   3    2.1756     2.5876     0.0000 
   O   4    4.3155     2.0885     3.1718     0.0000 
   O   5    1.2790     2.9964     3.4092     5.0069     0.0000 
   O   6    4.6266     4.6586     6.4403     6.5814     3.4641     0.0000 
   N   7    2.1756     1.7820     3.5201     3.8542     1.7321     3.0000 
   N   8    2.9190     3.5129     4.8529     5.5850     1.7320     1.7321 
   C   9    1.7821     1.6180     1.0000     2.6767     2.8220     5.5613 
   C  10    1.7820     1.0000     2.5876     3.0608     2.0000     4.0000 
   C  11    1.0001     1.6180     1.7819     3.3317     1.8366     4.6586 
   C  12    2.5876     0.9999     1.7820     1.7320     3.3805     5.5613 
   C  13    3.5202     1.7819     2.1756     1.0000     4.3772     6.4403 
   C  14    3.1718     2.0886     4.3154     3.9359     2.6458     2.6457 
   C  15    1.9907     2.6767     3.8542     4.7650     1.0000     2.6458 
   C  16    3.8233     3.0883     5.2267     4.8968     3.0000     1.7320 
   C  17    3.7213     3.6779     5.4573     5.6416     2.6458     1.0000 
   C  18    4.7901     3.7046     6.0457     5.2550     4.0000     2.0000 
   H  19    1.3313     2.1026     0.9063     3.2937     2.5192     5.5543 
   H  20    2.3794     0.9064     3.0989     2.9522     2.3948     3.7593 
   H  21    0.9064     2.1027     1.3312     3.5453     2.0833     5.1787 
   H  22    3.0989     0.9063     2.3793     1.2583     3.7487     5.5543 
   H  23    3.2752     2.0508     1.6410     1.5968     4.2686     6.6408 
   H  24    4.0269     2.3985     2.4210     1.0812     4.9496     7.0570 
   H  25    2.7929     2.8490     0.6200     2.9940     4.0156     6.9645 
   H  26    3.4874     1.8744     4.3266     3.4999     3.1408     3.1407 
   H  27    3.1093     4.0544     5.1674     6.1387     1.8397     1.8397 
   H  28    4.8764     2.7083     3.5567     0.6200     5.6113     7.1750 
   H  29    4.6876     3.2906     5.7394     4.7066     4.0478     2.5557 
   H  30    5.3956     4.1623     6.5787     5.5564     4.6201     2.3716 
   H  31    4.9684     4.1701     6.3977     5.8179     4.0478     1.4955 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7321     0.0000 
   C   9    2.5876     4.0554     0.0000 
   C  10    1.0000     2.6458     1.6180     0.0000 
   C  11    1.7820     3.0883     0.9999     1.0000     0.0000 
   C  12    2.5876     4.2636     1.0000     1.6180     1.6180     0.0000 
   C  13    3.5201     5.2267     1.7820     2.5876     2.5876     1.0000 
   C  14    1.0000     2.0000     3.3317     1.7320     2.6767     3.0608 
   C  15    1.0001     1.0000     3.0608     1.7321     2.0886     3.3317 
   C  16    1.7320     1.7321     4.2636     2.6457     3.5129     4.0553 
   C  17    2.0000     1.0001     4.5663     3.0000     3.6779     4.5663 
   C  18    2.6457     2.6458     5.0579     3.4641     4.3965     4.7030 
   H  19    2.6832     3.9495     0.6200     1.8210     0.9063     1.6153 
   H  20    0.9063     2.6332     2.1026     0.6200     1.6153     1.8211 
   H  21    2.3794     3.5468     0.9064     1.6153     0.6201     1.8211 
   H  22    2.6832     4.4104     1.6152     1.8210     2.1025     0.6199 
   H  23    3.6583     5.3067     1.4933     2.6728     2.4336     1.0812 
   H  24    4.1398     5.8438     2.2510     3.2016     3.1347     1.5968 
   H  25    4.0024     5.4143     1.4158     3.0316     2.3266     1.9172 
   H  26    1.4157     2.6200     3.3268     1.8396     2.8378     2.8743 
   H  27    2.2901     0.6200     4.4416     3.1408     3.4493     4.7469 
   H  28    4.4733     6.2035     3.1840     3.6771     3.9055     2.2900 
   H  29    2.5121     2.9083     4.7410     3.1995     4.1757     4.2887 
   H  30    3.2380     3.2380     5.5837     4.0130     4.9666     5.1614 
   H  31    2.9083     2.5121     5.4275     3.8121     4.6895     5.1589 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8542     0.0000 
   C  15    4.3155     1.7321     0.0000 
   C  16    4.8529     1.0000     2.0000     0.0000 
   C  17    5.4573     1.7320     1.7321     1.0000     0.0000 
   C  18    5.3865     1.7320     3.0000     1.0000     1.7320     0.0000 
   H  19    2.3794     3.5452     2.9521     4.4104     4.5790     5.2745 
   H  20    2.6833     1.2582     1.8700     2.2406     2.7741     2.9634 
   H  21    2.6833     3.2937     2.5548     4.1111     4.2150     5.0088 
   H  22    0.9063     2.9521     3.5452     3.9495     4.5790     4.4848 
   H  23    0.6200     4.1332     4.3499     5.1306     5.6446     5.7466 
   H  24    0.6200     4.4611     4.9257     5.4579     6.0756     5.9626 
   H  25    2.0051     4.7308     4.4143     5.6753     5.9729     6.4475 
   H  26    3.5518     0.6200     2.2901     1.4158     2.2900     1.8397 
   H  27    5.7277     2.6200     1.4158     2.2901     1.4158     3.1408 
   H  28    1.4157     4.5297     5.3846     5.4779     6.2442     5.7892 
   H  29    4.9046     1.5200     3.0634     1.1766     2.1114     0.6200 
   H  30    5.7798     2.2901     3.6201     1.6200     2.2901     0.6201 
   H  31    5.8943     2.1115     3.0635     1.1766     1.5200     0.6201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.3961     0.0000 
   H  21    0.4370     2.2248     0.0000 
   H  22    2.2247     1.8120     2.3961     0.0000 
   H  23    2.0215     2.9012     2.3875     1.3137     0.0000 
   H  24    2.8068     3.3017     3.1557     1.5091     0.7971     0.0000 
   H  25    1.4982     3.4841     1.9324     2.4418     1.3975     2.0945 
   H  26    3.6405     1.2445     3.4549     2.6478     3.9082     4.1363 
   H  27    4.2617     3.1964     3.8394     4.9401     5.7636     6.3396 
   H  28    3.7902     3.5704     4.0744     1.8651     1.9203     1.2045 
   H  29    5.0198     2.6416     4.7954     4.0140     5.3027     5.4633 
   H  30    5.8321     3.4812     5.5829     4.8906     6.1792     6.3349 
   H  31    5.5867     3.3696     5.2867     4.9884     6.2208     6.4829 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.6750     0.0000 
   H  27    5.7523     3.2400     0.0000 
   H  28    3.2867     4.0710     6.7585     0.0000 
   H  29    6.0988     1.4245     3.4624     5.2237     0.0000 
   H  30    6.9555     2.2901     3.7059     6.0575     0.8768     0.0000 
   H  31    6.8348     2.3471     2.9170     6.3649     1.2400     0.8769 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   F   1   -0.2379856687
   O   2   -0.3453004288
   O   3   -0.3861178365
   O   4   -0.3923663011
   O   5   -0.2463950510
   O   6   -0.2674397050
   N   7   -0.2709157611
   N   8   -0.2746526123
   C   9    0.1186638513
   C  10    0.1730777633
   C  11    0.1739958129
   C  12    0.1128783897
   C  13    0.0730077419
   C  14    0.0199891520
   C  15    0.3314175440
   C  16    0.0302300502
   C  17    0.2568332475
   C  18   -0.0331857278
   H  19    0.0650413502
   H  20    0.0869933494
   H  21    0.0724171140
   H  22    0.0646602436
   H  23    0.0583700468
   H  24    0.0583700468
   H  25    0.2100147308
   H  26    0.0815567034
   H  27    0.1734380888
   H  28    0.2095080299
   H  29    0.0279652786
   H  30    0.0279652786
   H  31    0.0279652786


BOND ANGLES
  10    2   12   C3   O3   C3    108.001
   9    3   25   C3   O3   HO    119.997
  13    4   28   C3   O3   HO    119.999
  10    7   14   C3  Nar  Car    120.001
  10    7   15   C3  Nar  Car    119.998
  14    7   15  Car  Nar  Car    120.001
  15    8   17  Car  Nar  Car    119.998
  15    8   27  Car  Nar   HC    120.002
  17    8   27  Car  Nar   HC    120.000
   3    9   11   O3   C3   C3    125.999
   3    9   12   O3   C3   C3    126.001
   3    9   19   O3   C3   HC     62.999
  11    9   12   C3   C3   C3    108.000
  11    9   19   C3   C3   HC     62.999
  12    9   19   C3   C3   HC    171.000
   2   10    7   O3   C3  Nar    126.001
   2   10   11   O3   C3   C3    107.997
   2   10   20   O3   C3   HC     63.004
   7   10   11  Nar   C3   C3    126.001
   7   10   20  Nar   C3   HC     62.997
  11   10   20   C3   C3   HC    171.002
   1   11    9    F   C3   C3    126.004
   1   11   10    F   C3   C3    125.995
   1   11   21    F   C3   HC     62.997
   9   11   10   C3   C3   C3    108.001
   9   11   21   C3   C3   HC     63.007
  10   11   21   C3   C3   HC    171.008
   2   12    9   O3   C3   C3    108.000
   2   12   13   O3   C3   C3    125.999
   2   12   22   O3   C3   HC     62.998
   9   12   13   C3   C3   C3    126.001
   9   12   22   C3   C3   HC    170.998
  13   12   22   C3   C3   HC     63.001
   4   13   12   O3   C3   C3    120.003
   4   13   23   O3   C3   HC    160.000
   4   13   24   O3   C3   HC     79.999
  12   13   23   C3   C3   HC     79.998
  12   13   24   C3   C3   HC    159.999
  23   13   24   HC   C3   HC     80.001
   7   14   16  Nar  Car  Car    120.001
   7   14   26  Nar  Car   HC    119.998
  16   14   26  Car  Car   HC    120.002
   5   15    7   O2  Car  Nar    120.001
   5   15    8   O2  Car  Nar    120.001
   7   15    8  Nar  Car  Nar    119.998
  14   16   17  Car  Car  Car    120.001
  14   16   18  Car  Car   C3    120.001
  17   16   18  Car  Car   C3    119.999
   6   17    8   O2  Car  Nar    119.998
   6   17   16   O2  Car  Car    120.001
   8   17   16  Nar  Car  Car    120.001
  16   18   29  Car   C3   HC     90.001
  16   18   30  Car   C3   HC    179.974
  16   18   31  Car   C3   HC     90.004
  29   18   30   HC   C3   HC     89.995
  29   18   31   HC   C3   HC    179.974
  30   18   31   HC   C3   HC     90.000


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


CHIRAL ATOMS
  17   16   18   31      0.026
  17   16   18   31      0.026
  17   16   18   31      0.026
  17   16   18   31      0.026