Molecule FYI-1006936

A

Molecule Summary:

ID: FYI-1006936
Names:
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: O=c3[nH]c(=O)c2ncn(C1OC(COP(=O)(O)O)C(O)C1O)c2[nH]3

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006936 Edit

Molecule Structure InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N

Molecule Structure SMILES String: O=c3[nH]c(=O)c2ncn(C1OC(COP(=O)(O)O)C(O)C1O)c2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006936
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   10.8197    8.6369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    6.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    6.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    9.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277    7.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7117    7.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0241    9.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099    9.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    4.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    4.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    2.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    5.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    6.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    7.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382    8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    4.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    7.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    8.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    8.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 17 27  1  1  0  0  0
 18 20  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006936-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
    4.7895    1.4610    0.1225 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.7529    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.7708   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.7215    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.3400    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.0245   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.1544   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    0.5779   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -1.3836    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    2.4055    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.0462    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.8673    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.1786   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.8115    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.8745   -0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0291   -1.1371    0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6427   -2.5742   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2828   -1.5329    0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2213   -0.5909   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.1324    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    1.3128   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    1.4373   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    1.8694   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -0.5454    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.1750   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -1.7779    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -2.9071   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.9882    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -0.0398   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.1570   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.4164   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -4.1183    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    1.5454   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8128    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    1.0476    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    2.9247   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    1.0263   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 269👍, 0💬