
 CHEMBL288798

 44 46  0  0  0  0  0  0  0  0999 V2000
   -1.1612   -0.0188   -0.9356 C   0  0  0  0  0
   -0.4632    0.8088    0.0211 N   0  0  0  0  0
    0.4533    1.7179   -0.5103 C   0  0  0  0  0
    1.0974    1.4624   -1.6778 N   0  0  0  0  0
    2.0017    2.3600   -2.1145 C   0  0  0  0  0
    2.3829    3.5306   -1.5625 N   0  0  0  0  0
    1.7155    3.7378   -0.4166 C   0  0  0  0  0
    0.7581    2.9198    0.1596 C   0  0  0  0  0
    0.2726    3.4813    1.3232 N   0  0  0  0  0
    0.9524    4.5998    1.4684 C   0  0  0  0  0
    1.8379    4.7942    0.4448 N   0  0  0  0  0
    2.7697    5.8843    0.2791 C   0  0  0  0  0
    2.2833    6.9783   -0.6616 C   0  0  0  0  0
    3.1254    8.1438   -0.1898 C   0  0  0  0  0
    3.0081    7.9490    1.3262 C   0  0  0  0  0
    3.0247    6.5212    1.5493 O   0  0  0  0  0
    4.0718    8.6332    2.1725 C   0  0  0  0  0
    3.8952   10.0391    2.1094 O   0  0  0  0  0
    4.7683   10.9072    3.1295 P   0  0  0  0  0
    4.6957   10.5349    4.5672 O   0  0  0  0  0
    6.2260   10.9689    2.4920 O   0  0  0  0  0
    4.2744   12.4058    2.8876 O   0  0  0  0  0
    4.4632    7.9382   -0.6320 O   0  0  0  0  0
    4.9235    8.6120   -2.0059 P   0  0  0  0  0
    4.8249   10.0927   -2.0945 O   0  0  0  0  0
    6.4146    8.0909   -2.2267 O   0  0  0  0  0
    4.1727    7.7928   -3.1472 O   0  0  0  0  0
    2.7704    1.9700   -3.5936 Cl  0  0  0  0  0
   -1.8748   -0.6570   -0.4047 H   0  0  0  0  0
   -0.4731   -0.6774   -1.4762 H   0  0  0  0  0
   -1.7237    0.5880   -1.6532 H   0  0  0  0  0
   -1.0385    1.2559    0.7326 H   0  0  0  0  0
    0.8517    5.2952    2.2932 H   0  0  0  0  0
    3.7218    5.4572   -0.0606 H   0  0  0  0  0
    1.2188    7.1933   -0.5033 H   0  0  0  0  0
    2.4244    6.7007   -1.7086 H   0  0  0  0  0
    2.7556    9.1207   -0.5155 H   0  0  0  0  0
    2.0183    8.3006    1.6475 H   0  0  0  0  0
    5.0825    8.3690    1.8443 H   0  0  0  0  0
    3.9753    8.2980    3.2119 H   0  0  0  0  0
    6.2160   11.4880    1.6679 H   0  0  0  0  0
    3.7430   12.7028    3.6510 H   0  0  0  0  0
    6.9211    8.7321   -2.7603 H   0  0  0  0  0
    4.4848    6.8690   -3.1883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  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 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL288798

>  <PubChem CID>
44289420

>  <Formula>
C11H16ClN5O9P2

>  <Molecular Weight>
459.673000

>  <IUPAC Name>
[5-[2-chloro-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-1.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)Cl

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)Cl

>  <InChI Std. ID>
InChI=1S/C11H16ClN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)

>  <InChI Key>
AWSMOXWWSLFSCL-UHFFFAOYSA-N

