
 CHEMBL43507

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.4384    2.4186    4.7588 C   0  0  0  0  0
   -1.4261    1.6688    3.5210 N   0  0  0  0  0
   -0.9111    2.3122    2.3947 C   0  0  0  0  0
   -1.4488    1.9372    1.2019 N   0  0  0  0  0
   -1.0064    2.4917    0.0610 C   0  0  0  0  0
   -0.0816    3.4526   -0.0568 N   0  0  0  0  0
    0.4293    3.8039    1.1312 C   0  0  0  0  0
    0.0897    3.3045    2.3756 C   0  0  0  0  0
    0.8238    3.9415    3.3600 N   0  0  0  0  0
    1.5927    4.7980    2.7198 C   0  0  0  0  0
    1.3757    4.7631    1.3717 N   0  0  0  0  0
    1.9633    5.6038    0.3485 C   0  0  0  0  0
    0.9394    6.5007   -0.3402 C   0  0  0  0  0
    1.7713    7.7031   -0.7100 C   0  0  0  0  0
    2.6088    7.8343    0.5647 C   0  0  0  0  0
    2.9762    6.4772    0.9307 O   0  0  0  0  0
    3.8216    8.7642    0.5126 C   0  0  0  0  0
    4.7854    8.3911   -0.4541 O   0  0  0  0  0
    5.9800    7.4306    0.0041 P   0  0  0  0  0
    6.6019    7.7004    1.3281 O   0  0  0  0  0
    5.3657    5.9664   -0.1480 O   0  0  0  0  0
    6.9932    7.4813   -1.2272 O   0  0  0  0  0
    2.5789    7.4019   -1.8340 O   0  0  0  0  0
    2.0170    7.6141   -3.3118 P   0  0  0  0  0
    3.0137    7.5244   -4.4147 O   0  0  0  0  0
    0.8487    6.5493   -3.5170 O   0  0  0  0  0
    1.2503    9.0112   -3.3276 O   0  0  0  0  0
   -1.6160    2.0724   -1.1056 N   0  0  0  0  0
   -2.0098    1.8612    5.5080 H   0  0  0  0  0
   -1.9184    3.3958    4.6366 H   0  0  0  0  0
   -0.4284    2.5495    5.1587 H   0  0  0  0  0
   -2.3053    1.2338    3.2595 H   0  0  0  0  0
    2.3077    5.4651    3.1853 H   0  0  0  0  0
    2.4763    4.9466   -0.3635 H   0  0  0  0  0
    0.1470    6.8004    0.3581 H   0  0  0  0  0
    0.4653    5.9918   -1.1809 H   0  0  0  0  0
    1.1757    8.6022   -0.8887 H   0  0  0  0  0
    1.9595    8.1943    1.3751 H   0  0  0  0  0
    4.2933    8.8058    1.5004 H   0  0  0  0  0
    3.4916    9.7797    0.2701 H   0  0  0  0  0
    4.6655    5.8383    0.5230 H   0  0  0  0  0
    7.7854    6.9465   -1.0493 H   0  0  0  0  0
    1.0948    5.9229   -4.2244 H   0  0  0  0  0
    1.6530    9.5980   -3.9950 H   0  0  0  0  0
   -2.5212    1.6778   -0.8900 H   0  0  0  0  0
   -1.5819    2.8041   -1.8002 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
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43507

>  <PubChem CID>
44289337

>  <Formula>
C11H18N6O9P2

>  <Molecular Weight>
440.246000

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

>  <XlogP>
-2.600

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

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

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

>  <InChI Std. ID>
InChI=1S/C11H18N6O9P2/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,(H2,18,19,20)(H2,21,22,23)(H3,12,13,15,16)

>  <InChI Key>
CZSSROCWQDWVAX-UHFFFAOYSA-N

