Molecule FYI-1005521

A

Molecule Summary:

ID: FYI-1005521
Names:
InChIKey: OEGTUVRTJIQPPJ-UHFFFAOYSA-N
SMILES: N#N=NCOC3CC(n2cnc1c(=O)[nH]c(N)nc12)OC3COP(=O)(O)OP(=O)(O)OP(=O)(O)O

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005521 Edit

Molecule Structure InChIKey: OEGTUVRTJIQPPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#N=NCOC3CC(n2cnc1c(=O)[nH]c(N)nc12)OC3COP(=O)(O)OP(=O)(O)OP(=O)(O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005521
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   10.0028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    2.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1646    1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3109    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320    3.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8856    4.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0182    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    4.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4435    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7226    2.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8719    6.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    6.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    7.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    9.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31  2  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005521-3D
FYIcenter.com

 52 54  0     1  0  0  0  0  0999 V2000
    3.8167    1.3100   -0.8782 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.7447   -1.4130    0.2381 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.1042   -2.7278    0.2936 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.8072   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.2557    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    2.4641   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.0006   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.9617   -2.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    1.6632   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -2.3950   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.1663    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739   -1.0218    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -2.1989   -0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -3.5079    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -3.9221   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -1.6872   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    1.6302    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.2574   -1.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    0.2108    0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -1.8612   -1.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.4535    2.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.2035   -3.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.7785    2.7922 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0434   -1.0710    2.6248 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.3008    2.6612    0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3825    3.0303   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0951    3.1248    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    2.8753    0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3949    2.2455   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.5300   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    1.3893    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -0.3271   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.9060    2.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -1.6097   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.9776   -2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    3.1678    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    4.1049   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.6460    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    4.2059    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    3.6819   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.5845   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    1.1789   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    2.1077    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.0242    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.6127    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.8961   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.3689   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -2.0662   -3.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -0.5188   -3.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -1.7153    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -3.8719    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -4.3692   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 25  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  1  0  0  0  0
  8 47  1  0  0  0  0
 10 34  2  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 17 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 30  1  0  0  0  0
 18 35  1  0  0  0  0
 18 46  1  0  0  0  0
 19 31  2  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  2  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 29  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 32  2  0  0  0  0
 31 43  1  0  0  0  0
 32 34  1  0  0  0  0
 33 44  1  0  0  0  0
 33 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 3089👍, 0💬