Molecule FYI-1007509

A

Molecule Summary:

ID: FYI-1007509
Names:
InChIKey: VRLVPDWGNXVTIX-UHFFFAOYSA-N
SMILES: NC1=CN(OCP(=O)(O)O)Cn3c1nc2c(N)ncnc23

Received at FYIcenter.com on: 2024-02-27

Molecule ID: FYI-1007509 Edit

Molecule Structure InChIKey: VRLVPDWGNXVTIX-UHFFFAOYSA-N

Molecule Structure SMILES String: NC1=CN(OCP(=O)(O)O)Cn3c1nc2c(N)ncnc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007509
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    3.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    7.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    1.2789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007509-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9356   -0.2565   -0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.1197   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.0770   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    1.2795    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.5320   -0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    3.4707    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    4.9979    0.6625 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    5.1902    1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    5.1192   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    6.1543    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.1450   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -1.1369   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -1.2841   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -2.5634   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881   -3.2517    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.6240    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -5.6155    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -5.0007    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333   -4.0367   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -2.6956   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -2.3778   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.4786    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -1.1906   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    1.9876   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    3.0874    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    3.6864    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    4.2971   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    7.0388    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.1176    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.2450   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -5.3092   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -6.5080   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -4.3909   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 154👍, 0💬