
 CHEMBL432028

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.6235   -0.8418    1.5961 C   0  0  0  0  0
    2.9329   -0.8167    0.9842 N   0  0  0  0  0
    3.7363    0.2746    1.3308 C   0  0  0  0  0
    3.6019    0.8880    2.5378 N   0  0  0  0  0
    4.4258    1.9149    2.8413 C   0  0  0  0  0
    5.4063    2.4525    2.0911 N   0  0  0  0  0
    5.4946    1.8241    0.9068 C   0  0  0  0  0
    4.7239    0.7663    0.4552 C   0  0  0  0  0
    5.1012    0.3983   -0.8242 N   0  0  0  0  0
    6.0954    1.2065   -1.1281 C   0  0  0  0  0
    6.3675    2.0813   -0.1117 N   0  0  0  0  0
    7.4325    3.0629   -0.0839 C   0  0  0  0  0
    6.9408    4.4646   -0.4491 C   0  0  0  0  0
    8.0450    5.5382   -0.3545 C   0  0  0  0  0
    7.5642    6.8583   -0.9810 C   0  0  0  0  0
    6.4347    7.3472   -0.2781 O   0  0  0  0  0
    5.8129    8.7327   -0.7788 P   0  0  0  0  0
    6.7264    9.9047   -0.8458 O   0  0  0  0  0
    5.0880    8.3679   -2.1518 O   0  0  0  0  0
    4.5689    8.9344    0.1985 O   0  0  0  0  0
    8.4863    5.7613    1.0999 C   0  0  0  0  0
    9.5697    6.6774    1.1362 O   0  0  0  0  0
   10.2149    6.9535    2.5748 P   0  0  0  0  0
    9.3058    7.4566    3.6388 O   0  0  0  0  0
   10.9698    5.5955    2.9377 O   0  0  0  0  0
   11.4341    7.9280    2.2489 O   0  0  0  0  0
    1.0644   -1.7018    1.2136 H   0  0  0  0  0
    1.0515    0.0616    1.3581 H   0  0  0  0  0
    1.6901   -0.9544    2.6835 H   0  0  0  0  0
    2.9589   -0.9599   -0.0235 H   0  0  0  0  0
    4.2752    2.3636    3.8192 H   0  0  0  0  0
    6.6502    1.1969   -2.0575 H   0  0  0  0  0
    8.2098    2.7330   -0.7827 H   0  0  0  0  0
    7.8616    3.0259    0.9217 H   0  0  0  0  0
    6.0957    4.7427    0.1937 H   0  0  0  0  0
    6.5487    4.4390   -1.4745 H   0  0  0  0  0
    8.9158    5.2087   -0.9369 H   0  0  0  0  0
    7.2901    6.6974   -2.0297 H   0  0  0  0  0
    8.3592    7.6114   -0.9557 H   0  0  0  0  0
    4.6327    9.1449   -2.5208 H   0  0  0  0  0
    4.8587    9.2344    1.0790 H   0  0  0  0  0
    8.8256    4.8246    1.5492 H   0  0  0  0  0
    7.6635    6.1511    1.7090 H   0  0  0  0  0
   11.3755    5.6488    3.8210 H   0  0  0  0  0
   11.1257    8.8418    2.1112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  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 31  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 32  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 33  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 21  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  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 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432028

>  <PubChem CID>
10319421

>  <Formula>
C11H19N5O8P2

>  <Molecular Weight>
411.248000

>  <IUPAC Name>
[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate

>  <XlogP>
-2.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2CCC(COP(=O)(O)O)COP(=O)(O)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2CCC(COP(=O)(O)O)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C11H19N5O8P2/c1-12-10-9-11(14-6-13-10)16(7-15-9)3-2-8(4-23-25(17,18)19)5-24-26(20,21)22/h6-8H,2-5H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)

>  <InChI Key>
AUZJPSRVAZOKSZ-UHFFFAOYSA-N

