
 CHEMBL593125

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.9621   10.1158   -6.6913 C   0  0  0  0  0
    5.7560    9.2946   -5.6611 C   0  0  0  0  0
    4.5386    9.2255   -5.0109 N   0  0  0  0  0
    3.4498    9.9763   -5.4397 C   0  0  0  0  0
    2.3186    9.8474   -4.9705 O   0  0  0  0  0
    3.6935   10.8621   -6.4515 N   0  0  0  0  0
    4.8686   10.9943   -7.1320 C   0  0  0  0  0
    5.0219   11.7801   -8.0586 O   0  0  0  0  0
    4.3108    8.3315   -3.8727 C   0  0  0  0  0
    3.6085    7.0084   -4.2236 C   0  0  0  0  0
    4.7932    6.0850   -4.4377 C   0  0  0  0  0
    5.7784    6.5625   -3.3712 C   0  0  0  0  0
    5.5597    7.9890   -3.2387 O   0  0  0  0  0
    5.6083    5.8839   -2.0068 C   0  0  0  0  0
    6.6130    6.3443   -1.1031 O   0  0  0  0  0
    6.6382    5.6611    0.3536 P   0  0  0  0  0
    5.2987    5.5498    0.9997 O   0  0  0  0  0
    7.2325    4.2081    0.0264 O   0  0  0  0  0
    7.7862    6.3901    1.1713 O   0  0  0  0  0
    8.2867    5.9315    2.6020 P   0  0  0  0  0
    7.2850    5.5534    3.6429 O   0  0  0  0  0
    9.1803    4.6347    2.2828 O   0  0  0  0  0
    9.4359    6.9351    3.0977 O   0  0  0  0  0
    9.2307    8.3336    3.0542 C   0  0  0  0  0
    8.0793    8.8239    3.9450 C   0  0  0  0  0
    8.3647    8.4311    5.3972 C   0  0  0  0  0
    9.7035    9.0308    5.8295 C   0  0  0  0  0
   10.8180    8.7108    4.8268 C   0  0  0  0  0
   10.4420    8.9970    3.4595 O   0  0  0  0  0
   12.0666    9.5429    5.1385 C   0  0  0  0  0
   13.1355    9.1522    4.2771 O   0  0  0  0  0
    9.5555   10.3878    5.9009 F   0  0  0  0  0
    7.2731    8.8846    6.2133 O   0  0  0  0  0
    6.8271    8.3002    3.5060 O   0  0  0  0  0
    4.4280    4.7168   -4.3327 O   0  0  0  0  0
    2.7457    7.0121   -5.3564 O   0  0  0  0  0
    6.9053   10.1822   -7.2185 H   0  0  0  0  0
    6.5564    8.6525   -5.3068 H   0  0  0  0  0
    2.9211   11.4332   -6.7620 H   0  0  0  0  0
    3.7090    8.8775   -3.1364 H   0  0  0  0  0
    3.0178    6.6531   -3.3699 H   0  0  0  0  0
    5.2134    6.2380   -5.4396 H   0  0  0  0  0
    6.8118    6.4237   -3.7083 H   0  0  0  0  0
    5.7037    4.7981   -2.1067 H   0  0  0  0  0
    4.6311    6.1228   -1.5758 H   0  0  0  0  0
    6.5467    3.5251    0.1467 H   0  0  0  0  0
    9.0220    3.9528    2.9617 H   0  0  0  0  0
    9.0413    8.6167    2.0137 H   0  0  0  0  0
    8.0008    9.9162    3.8789 H   0  0  0  0  0
    8.3899    7.3404    5.5016 H   0  0  0  0  0
    9.9694    8.6963    6.8382 H   0  0  0  0  0
   11.0807    7.6470    4.8782 H   0  0  0  0  0
   12.3950    9.3971    6.1719 H   0  0  0  0  0
   11.8870   10.6102    4.9714 H   0  0  0  0  0
   12.7756    9.2060    3.3707 H   0  0  0  0  0
    7.5672    8.8955    7.1412 H   0  0  0  0  0
    6.2212    8.3926    4.2708 H   0  0  0  0  0
    3.7128    4.5819   -4.9862 H   0  0  0  0  0
    2.1314    7.7682   -5.2434 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
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 33 56  1  0  0  0
 34 57  1  0  0  0
 35 58  1  0  0  0
 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593125

>  <PubChem CID>
448872

>  <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,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-6.2

>  <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)F)O)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)F)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)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>
OAPPZHVTNHJVAL-JZMIEXBBSA-N

