
 CHEMBL1162559

 53 54  0  0  0  0  0  0  0  0999 V2000
   12.2522    5.4367    2.2103 C   0  0  0  0  0
   11.3875    5.8126    1.1837 C   0  0  0  0  0
   10.6465    4.8444    0.5068 C   0  0  0  0  0
   10.7607    3.5017    0.8628 C   0  0  0  0  0
   11.6428    3.1215    1.8726 C   0  0  0  0  0
   12.3859    4.0913    2.5492 C   0  0  0  0  0
    9.9754    2.6200    0.1731 O   0  0  0  0  0
    9.3779    1.2821    0.8273 P   0  0  0  0  0
   10.3617    0.2885    1.3640 O   0  0  0  0  0
    8.4050    1.8430    1.9781 O   0  0  0  0  0
    8.3451    0.6912   -0.2209 O   0  0  0  0  0
    8.7508   -0.0463   -1.5602 P   0  0  0  0  0
    7.6233   -0.6200   -2.3545 O   0  0  0  0  0
    9.5288    1.0725   -2.3984 O   0  0  0  0  0
    9.9190   -1.0813   -1.2059 O   0  0  0  0  0
    9.5760   -2.2616   -0.4963 C   0  0  0  0  0
   10.7677   -3.2103   -0.4961 C   0  0  0  0  0
   12.0712   -2.6371    0.0832 C   0  0  0  0  0
   12.8168   -3.9233    0.3916 C   0  0  0  0  0
   11.6624   -4.7547    0.9902 C   0  0  0  0  0
   10.4680   -4.4157    0.2441 O   0  0  0  0  0
   11.9078   -6.1950    0.9915 N   0  0  0  0  0
   11.3937   -7.0204    0.0115 C   0  0  0  0  0
   11.6097   -8.3368    0.0140 C   0  0  0  0  0
   12.4138   -8.9260    1.0970 C   0  0  0  0  0
   12.6320  -10.1283    1.1429 O   0  0  0  0  0
   12.8998   -8.0447    2.0183 N   0  0  0  0  0
   12.7091   -6.6871    2.0139 C   0  0  0  0  0
   13.2451   -5.9845    2.8644 O   0  0  0  0  0
   13.3273   -4.4808   -0.8305 O   0  0  0  0  0
   11.8866   -1.9380    1.3137 O   0  0  0  0  0
    1.6090    0.0343    3.2424 N   0  0  0  0  0
   12.8303    6.1905    2.7396 H   0  0  0  0  0
   11.2907    6.8604    0.9106 H   0  0  0  0  0
    9.9708    5.1413   -0.2915 H   0  0  0  0  0
   11.7982    2.0804    2.1414 H   0  0  0  0  0
   13.0760    3.7954    3.3367 H   0  0  0  0  0
    8.8960    2.0782    2.7860 H   0  0  0  0  0
    9.4180    0.9179   -3.3556 H   0  0  0  0  0
    8.7180   -2.7488   -0.9733 H   0  0  0  0  0
    9.2682   -2.0120    0.5245 H   0  0  0  0  0
   10.9559   -3.5228   -1.5320 H   0  0  0  0  0
   12.5899   -1.9890   -0.6300 H   0  0  0  0  0
   13.6476   -3.8009    1.0929 H   0  0  0  0  0
   11.4736   -4.4356    2.0243 H   0  0  0  0  0
   10.7985   -6.5573   -0.7715 H   0  0  0  0  0
   11.2173   -9.0051   -0.7402 H   0  0  0  0  0
   13.4648   -8.4213    2.7632 H   0  0  0  0  0
   13.6270   -5.3820   -0.6154 H   0  0  0  0  0
   11.4052   -1.0974    1.1443 H   0  0  0  0  0
    2.3456    0.6284    2.8640 H   0  0  0  0  0
    0.9083    0.6658    3.6274 H   0  0  0  0  0
    1.1716   -0.4141    2.4385 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 45  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
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 31 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162559

>  <PubChem CID>
44627699

>  <Formula>
C15H21N3O12P2

>  <Molecular Weight>
497.290000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phenyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O.N

>  <Isomeric SMILES>
C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O.N

>  <InChI Std. ID>
InChI=1S/C15H18N2O12P2.H3N/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9;/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21);1H3/t10-,12-,13-,14-;/m1./s1

>  <InChI Key>
JFSSBIASKLSHAX-VNQMUNOFSA-N

