
 CHEMBL575653

 41 41  0  0  0  0  0  0  0  0999 V2000
    3.4223    4.5445   -2.0435 C   0  0  0  0  0
    2.1375    4.3399   -1.7470 C   0  0  0  0  0
    1.7477    3.5120   -0.7124 N   0  0  0  0  0
    2.6730    2.7916    0.0308 C   0  0  0  0  0
    2.3746    1.9853    0.9091 O   0  0  0  0  0
    3.9889    3.0238   -0.2736 N   0  0  0  0  0
    4.4524    3.8563   -1.2508 C   0  0  0  0  0
    5.6428    4.0267   -1.4749 O   0  0  0  0  0
    0.3399    3.2744   -0.4300 C   0  0  0  0  0
   -0.4301    4.4223   -0.7791 O   0  0  0  0  0
   -1.7958    4.2697   -0.3988 C   0  0  0  0  0
   -2.5440    5.5620   -0.7084 C   0  0  0  0  0
   -1.9516    6.7667    0.0153 C   0  0  0  0  0
   -1.9712    6.5320    1.4140 O   0  0  0  0  0
   -1.5712    7.7178    2.4143 P   0  0  0  0  0
   -1.4336    7.3186    3.8442 O   0  0  0  0  0
   -0.1725    8.2354    1.8224 O   0  0  0  0  0
   -2.5635    8.9177    2.1199 O   0  0  0  0  0
   -4.1259    8.8523    2.3782 P   0  0  0  0  0
   -4.5892    8.7752    3.7963 O   0  0  0  0  0
   -4.6410   10.2044    1.6899 O   0  0  0  0  0
   -4.7092    7.7187    1.4377 O   0  0  0  0  0
   -6.2233    7.2635    1.5165 P   0  0  0  0  0
   -7.2645    8.2975    1.2753 O   0  0  0  0  0
   -6.2953    6.0330    0.4983 O   0  0  0  0  0
   -6.3531    6.5147    2.9184 O   0  0  0  0  0
    3.7517    5.1943   -2.8427 H   0  0  0  0  0
    1.3528    4.8325   -2.3147 H   0  0  0  0  0
    4.6750    2.5215    0.2670 H   0  0  0  0  0
    0.2101    3.0528    0.6358 H   0  0  0  0  0
    0.0158    2.4100   -1.0210 H   0  0  0  0  0
   -1.8653    4.0348    0.6697 H   0  0  0  0  0
   -2.2385    3.4431   -0.9658 H   0  0  0  0  0
   -3.5917    5.4343   -0.4146 H   0  0  0  0  0
   -2.5150    5.7554   -1.7869 H   0  0  0  0  0
   -2.5406    7.6592   -0.2191 H   0  0  0  0  0
   -0.9217    6.9454   -0.3095 H   0  0  0  0  0
    0.5696    7.8015    2.2836 H   0  0  0  0  0
   -5.1213   10.7692    2.3250 H   0  0  0  0  0
   -7.2130    5.7259    0.3891 H   0  0  0  0  0
   -6.3781    7.1333    3.6778 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 29  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575653

>  <PubChem CID>
45481793

>  <Formula>
C8H15N2O13P3

>  <Molecular Weight>
440.130000

>  <IUPAC Name>
[3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C8H15N2O13P3/c11-7-2-3-10(8(12)9-7)6-20-4-1-5-21-25(16,17)23-26(18,19)22-24(13,14)15/h2-3H,1,4-6H2,(H,16,17)(H,18,19)(H,9,11,12)(H2,13,14,15)

>  <InChI Key>
RKJOHCSAWASLPC-UHFFFAOYSA-N

