Molecule FYI-1003870

A

Molecule Summary:

ID: FYI-1003870
Names:
InChIKey: DPLWQOAIFYMWQG-UHFFFAOYSA-O
SMILES: Nc1ncnc2c1ncn2C6OC(COP(=O)(O)OP(=O)(O)OCC5OC([n+]4cccc(NC(=O)c3cccs3)c4)C(O)C5O)C(O)C6O

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003870 Edit

Molecule Structure InChIKey: DPLWQOAIFYMWQG-UHFFFAOYSA-O

Molecule Structure SMILES String: Nc1ncnc2c1ncn2C6OC(COP(=O)(O)OP(=O)(O)OCC5OC([n+]4cccc(NC(=O)c3cccs3)c4)C(O)C5O)C(O)C6O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003870
FYIcenter.com

 49 54  0  0  0  0  0  0  0  0999 V2000
   21.1779   17.4408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0452   16.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7662   17.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6336   16.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7800   14.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589   14.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1915   15.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3242   14.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8915   13.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4915   13.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6686   11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1013   10.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9686    9.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9686    8.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562    7.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562    6.2842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1562    6.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4562    5.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5438    5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313    6.2842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0313    7.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313    7.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1189    5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9064    6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    6.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    5.2596    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5165    6.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    3.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881    3.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8360   10.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045   10.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2686   11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4458   13.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 36  1  0  0  0  0
 41 32  2  0  0  0  0
 41 28  1  0  0  0  0
 42 27  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 44 25  1  0  0  0  0
 45 44  1  0  0  0  0
 46 13  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 48 11  1  0  0  0  0
 49 48  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003870-3D
FYIcenter.com

 79 84  0  0  1  0  0  0  0  0999 V2000
    1.1394    1.8713    2.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.9131    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    3.1045    3.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    3.1702    3.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    2.1831    3.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.0252    3.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.8082    3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -0.5225    3.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -1.0927    4.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.1999    4.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -0.4575    4.4755 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8071   -1.8810    4.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -2.0798    5.5771 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8647   -3.1193    5.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -2.6710    4.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898   -3.6982    3.5014 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.5460   -5.1335    3.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -3.3602    1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -3.1033    3.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476   -3.9283    3.8343 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.6769   -5.1970    4.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   -4.0765    2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7039   -2.8384    4.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   -3.3907    4.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0362   -2.3042    4.6695 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.6758   -1.3070    5.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0878   -0.0177    5.1521 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7951    0.7987    6.1828 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.1940    2.0482    5.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8208    2.8655    6.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0469    2.3928    8.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6687    1.1005    8.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.5520    9.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5280    1.1612   10.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0317    2.2783   10.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5684    0.3786   12.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1455    0.7651   13.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   -0.2094   14.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2982   -1.3176   13.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -1.1797   12.1396 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0315    0.3183    7.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9881   -0.2797    3.9317 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3365   -0.5111    4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3354   -1.5333    3.3807 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.1778   -1.1071    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -0.6888    5.9256 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4194   -0.2387    5.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.1787    5.7408 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3569    0.0577    6.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    2.6535    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.9498    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    4.1542    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.1455    4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -0.1150    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982   -2.4861    6.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418   -4.0314    4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -3.3545    5.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987   -2.4081    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2864   -4.8689    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2725   -4.1401    3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8351   -3.8758    5.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621   -2.7692    5.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1758    0.5310    4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0131    2.3867    4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1390    3.8704    6.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5225    3.0765    8.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5548   -0.3906    9.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6538    1.7162   13.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3465   -0.1012   15.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0316   -2.1995   14.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7075   -0.6961    7.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9680    0.5613    3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7812   -1.1020    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9854   -2.1050    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3966   -1.6165    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663   -0.6695    6.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247   -0.7087    4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    1.2357    5.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -0.4787    6.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  2  0  0  0  0
 29 30  2  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  2  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 69  1  0  0  0  0
 39 40  1  0  0  0  0
 39 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 72  1  0  0  0  0
 43 73  1  0  0  0  0
 44 45  1  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 76  1  0  0  0  0
 47 77  1  0  0  0  0
 48 49  1  0  0  0  0
 48 78  1  0  0  0  0
 49 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1659👍, 0💬