
 CHEMBL594064

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.4050   10.4943   -1.8552 C   0  0  0  0  0
    3.0695    9.4209   -1.1407 C   0  0  0  0  0
    2.1367    8.4956   -1.5929 N   0  0  0  0  0
    1.5155    8.6432   -2.8255 C   0  0  0  0  0
    0.6442    7.8891   -3.2432 O   0  0  0  0  0
    1.9172    9.7220   -3.5672 N   0  0  0  0  0
    2.7690   10.7048   -3.1643 C   0  0  0  0  0
    2.9959   11.7120   -3.8223 O   0  0  0  0  0
    1.7066    7.3672   -0.7730 C   0  0  0  0  0
    2.0922    5.9811   -1.3481 C   0  0  0  0  0
    2.1844    5.1495   -0.0803 C   0  0  0  0  0
    2.8084    6.1618    0.8836 C   0  0  0  0  0
    2.2671    7.4532    0.5540 O   0  0  0  0  0
    2.6087    5.8655    2.3657 C   0  0  0  0  0
    3.0474    4.5693    2.7296 O   0  0  0  0  0
    4.6092    4.2286    2.6711 P   0  0  0  0  0
    5.2798    4.4580    1.3592 O   0  0  0  0  0
    5.2317    5.1829    3.7975 O   0  0  0  0  0
    4.7546    2.7822    3.2924 O   0  0  0  0  0
    4.0917    1.5025    2.6250 P   0  0  0  0  0
    4.3607    1.2809    1.1769 O   0  0  0  0  0
    4.6725    0.3349    3.5593 O   0  0  0  0  0
    2.5473    1.5571    3.0561 O   0  0  0  0  0
    1.6548    0.6392    2.4427 C   0  0  0  0  0
    1.7748   -0.7737    3.0413 C   0  0  0  0  0
    1.5160   -0.6572    4.5403 C   0  0  0  0  0
    0.1274   -0.0828    4.7991 C   0  0  0  0  0
   -0.1237    1.1970    3.9749 C   0  0  0  0  0
    0.2988    1.0814    2.5968 O   0  0  0  0  0
   -1.6223    1.5454    3.9536 C   0  0  0  0  0
   -1.8270    2.7960    3.2998 O   0  0  0  0  0
   -0.8374   -1.0948    4.4675 O   0  0  0  0  0
    1.5742   -1.9111    5.0866 F   0  0  0  0  0
    3.0604   -1.3711    2.7991 O   0  0  0  0  0
    0.8807    4.7556    0.3485 O   0  0  0  0  0
    3.3569    5.9645   -2.0217 O   0  0  0  0  0
    4.1121   11.2386   -1.5126 H   0  0  0  0  0
    3.5124    9.2567   -0.1617 H   0  0  0  0  0
    1.4540    9.8524   -4.4544 H   0  0  0  0  0
    0.6178    7.4261   -0.6527 H   0  0  0  0  0
    1.3367    5.6096   -2.0475 H   0  0  0  0  0
    2.8081    4.2549   -0.1760 H   0  0  0  0  0
    3.8786    6.2441    0.6711 H   0  0  0  0  0
    1.5501    5.9543    2.6340 H   0  0  0  0  0
    3.1284    6.6159    2.9735 H   0  0  0  0  0
    6.1573    5.4095    3.5771 H   0  0  0  0  0
    4.4152   -0.5350    3.1759 H   0  0  0  0  0
    1.8591    0.6084    1.3678 H   0  0  0  0  0
    1.0286   -1.4325    2.5801 H   0  0  0  0  0
    2.2911   -0.0611    5.0327 H   0  0  0  0  0
   -0.0022    0.1281    5.8663 H   0  0  0  0  0
    0.4303    2.0395    4.4068 H   0  0  0  0  0
   -2.0250    1.6241    4.9678 H   0  0  0  0  0
   -2.2001    0.7962    3.4002 H   0  0  0  0  0
   -1.3836    2.7172    2.4325 H   0  0  0  0  0
   -0.5940   -1.8883    4.9841 H   0  0  0  0  0
    2.9647   -2.3041    3.0893 H   0  0  0  0  0
    0.6030    4.0140   -0.2198 H   0  0  0  0  0
    3.9456    6.6137   -1.5929 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 42  1  0  0  0
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 12 14  1  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 19 20  1  0  0  0
 20 23  1  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594064

>  <PubChem CID>
24858471

>  <Formula>
C15H23FN2O16P2

>  <Molecular Weight>
568.293000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-5.300

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)F)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H23FN2O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1

>  <InChI Key>
HCARIYIZTXBDIX-SAINOKEESA-N

