
 CHEMBL572655

 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.1494   -0.2434    1.4664 C   0  0  0  0  0
   -1.3515    0.8265    1.4439 C   0  0  0  0  0
   -0.8763    1.3600    0.2618 N   0  0  0  0  0
   -1.2047    0.8070   -0.9730 C   0  0  0  0  0
   -0.7802    1.2187   -2.0500 O   0  0  0  0  0
   -2.0569   -0.2663   -0.9323 N   0  0  0  0  0
   -2.5488   -0.8617    0.1921 C   0  0  0  0  0
   -3.2735   -1.8492    0.1676 O   0  0  0  0  0
    0.0175    2.5195    0.2969 C   0  0  0  0  0
   -0.6666    3.8032   -0.1854 C   0  0  0  0  0
    0.2467    5.0203   -0.0061 C   0  0  0  0  0
   -0.3682    6.2932   -0.5793 C   0  0  0  0  0
   -0.4584    6.1828   -1.9908 O   0  0  0  0  0
   -1.0339    7.4588   -2.7822 P   0  0  0  0  0
   -2.2476    8.0708   -2.1677 O   0  0  0  0  0
    0.2462    8.4235   -2.8035 O   0  0  0  0  0
   -1.1623    6.9742   -4.2826 O   0  0  0  0  0
   -1.5547    7.8054   -5.5677 P   0  0  0  0  0
   -1.6876    7.0077   -6.8259 O   0  0  0  0  0
   -2.9664    8.4738   -5.2172 O   0  0  0  0  0
   -0.5850    9.0548   -5.6899 O   0  0  0  0  0
    0.9781    8.9176   -5.8739 P   0  0  0  0  0
    1.6920    8.0961   -4.8490 O   0  0  0  0  0
    1.2352    8.5214   -7.3913 O   0  0  0  0  0
    1.4994   10.4282   -5.8791 O   0  0  0  0  0
   -2.5231   -0.6892    2.3784 H   0  0  0  0  0
   -1.0408    1.3032    2.3690 H   0  0  0  0  0
   -2.3059   -0.6752   -1.8187 H   0  0  0  0  0
    0.8820    2.3006   -0.3413 H   0  0  0  0  0
    0.3990    2.6558    1.3169 H   0  0  0  0  0
   -1.5994    3.9593    0.3700 H   0  0  0  0  0
   -0.9442    3.6996   -1.2406 H   0  0  0  0  0
    1.2050    4.8270   -0.5025 H   0  0  0  0  0
    0.4475    5.1678    1.0619 H   0  0  0  0  0
    0.2649    7.1510   -0.3294 H   0  0  0  0  0
   -1.3656    6.4608   -0.1594 H   0  0  0  0  0
    1.0243    7.9919   -3.2336 H   0  0  0  0  0
   -3.6441    8.2104   -5.8682 H   0  0  0  0  0
    1.0010    9.2379   -8.0087 H   0  0  0  0  0
    1.7602   10.7187   -4.9841 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 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572655

>  <PubChem CID>
45481782

>  <Formula>
C8H15N2O12P3

>  <Molecular Weight>
424.131000

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

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C8H15N2O12P3/c11-7-3-5-10(8(12)9-7)4-1-2-6-20-24(16,17)22-25(18,19)21-23(13,14)15/h3,5H,1-2,4,6H2,(H,16,17)(H,18,19)(H,9,11,12)(H2,13,14,15)

>  <InChI Key>
CYMANVSFIMYRNA-UHFFFAOYSA-N

