
 CHEMBL573824

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.9859    1.7673   -1.1820 C   0  0  0  0  0
   -1.7358    2.1933   -0.9965 C   0  0  0  0  0
   -1.0353    2.8619   -1.9819 N   0  0  0  0  0
   -1.5700    3.0629   -3.2554 C   0  0  0  0  0
   -0.9625    3.5861   -4.1942 O   0  0  0  0  0
   -2.8687    2.6466   -3.4153 N   0  0  0  0  0
   -3.6419    2.0386   -2.4695 C   0  0  0  0  0
   -4.8152    1.7372   -2.6524 O   0  0  0  0  0
    0.3256    3.3229   -1.6922 C   0  0  0  0  0
    1.3785    2.2280   -1.8838 C   0  0  0  0  0
    1.4133    1.7648   -3.2212 O   0  0  0  0  0
    2.2849    2.5844   -4.2803 P   0  0  0  0  0
    2.1954    4.0724   -4.2075 O   0  0  0  0  0
    3.7790    2.1174   -3.9230 O   0  0  0  0  0
    2.0307    1.9192   -5.6898 O   0  0  0  0  0
    0.6005    1.7780   -6.3642 P   0  0  0  0  0
   -0.4227    1.0014   -5.6080 O   0  0  0  0  0
    0.1552    3.2958   -6.6276 O   0  0  0  0  0
    0.9159    1.2371   -7.8292 O   0  0  0  0  0
    1.4087   -0.2425   -8.0976 P   0  0  0  0  0
    0.5757   -1.3739   -7.6071 O   0  0  0  0  0
    1.7677   -0.3156   -9.6518 O   0  0  0  0  0
    2.8815   -0.3242   -7.4794 O   0  0  0  0  0
   -3.5534    1.2393   -0.4285 H   0  0  0  0  0
   -1.2274    2.0202   -0.0525 H   0  0  0  0  0
   -3.2944    2.8009   -4.3154 H   0  0  0  0  0
    0.3578    3.6873   -0.6581 H   0  0  0  0  0
    0.5416    4.1806   -2.3354 H   0  0  0  0  0
    1.1549    1.3669   -1.2463 H   0  0  0  0  0
    2.3671    2.6005   -1.5961 H   0  0  0  0  0
    4.3952    2.8656   -4.0373 H   0  0  0  0  0
   -0.3129    3.6546   -5.8333 H   0  0  0  0  0
    2.5325    0.2454   -9.8702 H   0  0  0  0  0
    2.9344   -1.0890   -6.8719 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  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 26  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  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 31  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 32  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 33  1  0  0  0
 23 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL573824

>  <PubChem CID>
45481781

>  <Formula>
C6H11N2O12P3

>  <Molecular Weight>
396.077000

>  <IUPAC Name>
[2-(2,4-dioxopyrimidin-1-yl)ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C6H11N2O12P3/c9-5-1-2-8(6(10)7-5)3-4-18-22(14,15)20-23(16,17)19-21(11,12)13/h1-2H,3-4H2,(H,14,15)(H,16,17)(H,7,9,10)(H2,11,12,13)

>  <InChI Key>
GLJLLLLDJHKXDS-UHFFFAOYSA-N

