
 CHEMBL1199752

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.1115   -0.3989    2.7029 C   0  0  0  0  0
    0.6896    0.6649    2.1396 C   0  0  0  0  0
    0.1989    1.2386    0.9830 N   0  0  0  0  0
   -0.9261    0.7337    0.3441 C   0  0  0  0  0
   -1.3704    1.1861   -0.7089 O   0  0  0  0  0
   -1.5294   -0.3351    0.9519 N   0  0  0  0  0
   -1.0849   -0.9752    2.0698 C   0  0  0  0  0
   -1.6259   -1.9727    2.5314 O   0  0  0  0  0
    0.8679    2.3621    0.3334 C   0  0  0  0  0
    0.0448    3.6553    0.2441 C   0  0  0  0  0
    1.1327    4.7081    0.2152 C   0  0  0  0  0
    2.1067    4.1242    1.2429 C   0  0  0  0  0
    2.1083    2.6988    1.0014 O   0  0  0  0  0
    3.5366    4.6538    1.1813 C   0  0  0  0  0
    4.0813    4.4236   -0.1109 O   0  0  0  0  0
    5.5930    4.8975   -0.3651 P   0  0  0  0  0
    5.9168    6.2801    0.0848 O   0  0  0  0  0
    6.4434    3.7972    0.4333 O   0  0  0  0  0
    5.8756    4.5398   -1.8808 O   0  0  0  0  0
    5.1133    5.1991   -3.1000 P   0  0  0  0  0
    5.1763    6.6795   -3.2343 O   0  0  0  0  0
    5.6865    4.4586   -4.3942 O   0  0  0  0  0
    3.6184    4.6444   -3.0526 O   0  0  0  0  0
    1.6880    4.8212   -1.1020 O   0  0  0  0  0
   -0.6893    3.8316    1.3815 F   0  0  0  0  0
    0.4868   -0.8741    3.5980 H   0  0  0  0  0
    1.5807    1.0976    2.5840 H   0  0  0  0  0
   -2.3400   -0.7208    0.4935 H   0  0  0  0  0
    1.1491    2.0407   -0.6781 H   0  0  0  0  0
   -0.6301    3.6796   -0.6153 H   0  0  0  0  0
    0.7733    5.6953    0.5191 H   0  0  0  0  0
    1.7130    4.2710    2.2568 H   0  0  0  0  0
    4.1581    4.1304    1.9154 H   0  0  0  0  0
    3.5516    5.7272    1.3951 H   0  0  0  0  0
    7.3604    4.0977    0.5714 H   0  0  0  0  0
    5.4897    4.9632   -5.2036 H   0  0  0  0  0
    2.9724    5.3231   -2.7583 H   0  0  0  0  0
    2.4220    4.1687   -1.1551 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  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 28  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  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 35  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 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1199752

>  <PubChem CID>
16082710

>  <Formula>
C9H13FN2O11P2

>  <Molecular Weight>
406.152000

>  <IUPAC Name>
[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

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

>  <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)O)F

>  <InChI Std. ID>
InChI=1S/C9H13FN2O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1

>  <InChI Key>
GPPKODXOVXLGIG-PXBUCIJWSA-N

