Molecule FYI-1000457

A

Molecule Summary:

ID: FYI-1000457
SMILES: Nc3nc1c(NCN1[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H](O)C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]3

Received at FYIcenter.com on: 2021-07-12

Molecule ID: FYI-1000457 Edit

Molecule Structure SMILES String: Nc3nc1c(NCN1[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H](O)C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1000457
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    2.5369   -3.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -5.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -4.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -3.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7794   -3.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -2.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -1.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7825   -1.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    1.0979    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    1.4052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.7914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554    2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.4619    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4838    3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    5.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0374    4.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247    5.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    6.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099    6.9206    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3452   -1.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2493   -1.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -2.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2454   -3.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -3.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -6.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -5.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -4.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    4.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    4.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403    5.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -1.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -3.1959    0.0000 H   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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 34  1  0  0  0  0
 34 36  1  1  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 39  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
 33 51  1  0  0  0  0
 36 52  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000457-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
   -2.4689   -1.6482    3.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.6316    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.7225    4.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    0.3013    3.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.4177    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    2.2697    2.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119    1.5508    3.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    0.3905    4.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -0.6128    4.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9317   -1.3055    5.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -2.7355    5.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7211   -3.3220    4.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -4.7290    4.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -5.4951    4.2659 P   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9635   -5.5183    5.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -6.5251    3.5725 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9463   -6.2612    3.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -7.2690    4.4968 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0564   -7.9103    3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -6.4929    5.5450 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7784   -8.5187    5.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -8.9226    6.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943  -10.4399    6.8885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6636  -11.1451    6.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870  -10.5693    8.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051  -11.0889    9.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069  -10.2741    8.7541 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.2211   -2.8940    4.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4786   -2.7504    5.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255   -1.6651    3.6950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4258   -1.3176    3.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    1.5120    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    2.4262    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.4632    3.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -2.3819    4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.4456    4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    2.5899    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319    1.2729    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    2.1805    4.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4439   -0.0931    5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -3.2059    6.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -3.0684    5.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.9272    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -8.4566    7.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -8.5164    6.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589  -10.9844    6.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852  -11.3510    7.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -3.8370    4.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424   -2.6589    6.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418   -1.8184    2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0457   -1.8125    3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    0.4375    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 41  1  1  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 23 46  1  6  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  6  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  6  0  0  0
 31 51  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-10-02, 2816👍, 0💬