
 CHEMBL352431

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.6048   -1.8918    1.3489 C   0  0  0  0  0
   -1.5080   -1.3769    0.2178 C   0  0  0  0  0
   -2.8723   -1.1998    0.6397 O   0  0  0  0  0
   -3.0405   -0.4747    1.8776 C   0  0  0  0  0
   -1.9948   -0.8186    2.9705 C   0  0  0  0  0
   -0.6173   -0.8895    2.4389 N   0  0  0  0  0
    0.4033   -1.1824    3.4557 C   0  0  0  0  0
    0.4813   -0.1175    4.5462 C   0  0  0  0  0
    2.0219   -0.1478    5.4265 P   0  0  0  0  0
    3.2719    0.1865    4.6874 O   0  0  0  0  0
    1.8079    0.7959    6.7027 O   0  0  0  0  0
    2.1115   -1.5851    6.1270 O   0  0  0  0  0
   -3.1973    0.9589    1.6454 N   0  0  0  0  0
   -2.5446    1.7659    0.7547 C   0  0  0  0  0
   -2.9691    3.0117    0.7930 N   0  0  0  0  0
   -3.9274    3.0196    1.7780 C   0  0  0  0  0
   -4.0601    1.7648    2.3498 C   0  0  0  0  0
   -4.8643    1.4229    3.3708 N   0  0  0  0  0
   -5.5778    2.4911    3.7953 C   0  0  0  0  0
   -5.5587    3.7577    3.3260 N   0  0  0  0  0
   -4.7410    4.0435    2.2898 C   0  0  0  0  0
   -4.7246    5.3383    1.7881 N   0  0  0  0  0
   -1.4834   -2.2602   -1.0336 C   0  0  0  0  0
   -1.8430   -3.6080   -0.7648 O   0  0  0  0  0
   -1.8955   -4.5549   -2.0547 P   0  0  0  0  0
   -2.6728   -4.0735   -3.2287 O   0  0  0  0  0
   -0.3743   -4.9266   -2.3546 O   0  0  0  0  0
   -2.4368   -5.9601   -1.5280 O   0  0  0  0  0
   -0.9493   -2.8663    1.7186 H   0  0  0  0  0
    0.4137   -2.0148    0.9625 H   0  0  0  0  0
   -1.1186   -0.4123   -0.1107 H   0  0  0  0  0
   -4.0177   -0.8066    2.2517 H   0  0  0  0  0
   -2.0682   -0.0806    3.7767 H   0  0  0  0  0
   -2.2556   -1.7942    3.4040 H   0  0  0  0  0
    1.3808   -1.2249    2.9595 H   0  0  0  0  0
    0.2407   -2.1666    3.9124 H   0  0  0  0  0
   -0.3381   -0.2554    5.2603 H   0  0  0  0  0
    0.3671    0.8828    4.1123 H   0  0  0  0  0
    2.6381    1.0165    7.1638 H   0  0  0  0  0
    2.9941   -1.7640    6.5020 H   0  0  0  0  0
   -1.7684    1.4261    0.0892 H   0  0  0  0  0
   -6.2543    2.3086    4.6246 H   0  0  0  0  0
   -5.0457    6.0183    2.4621 H   0  0  0  0  0
   -3.8832    5.5518    1.2608 H   0  0  0  0  0
   -0.4793   -2.2502   -1.4713 H   0  0  0  0  0
   -2.1889   -1.8552   -1.7682 H   0  0  0  0  0
   -0.0055   -5.4686   -1.6352 H   0  0  0  0  0
   -3.0793   -6.3131   -2.1741 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL352431

>  <PubChem CID>
44380572

>  <Formula>
C12H20N6O8P2

>  <Molecular Weight>
438.274000

>  <IUPAC Name>
2-[2-(6-aminopurin-9-yl)-6-(phosphonooxymethyl)morpholin-4-yl]ethylphosphonic acid

>  <XlogP>
-6.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(OC(CN1CCP(=O)(O)O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)O

>  <Isomeric SMILES>
C1C(OC(CN1CCP(=O)(O)O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C12H20N6O8P2/c13-11-10-12(15-6-14-11)18(7-16-10)9-4-17(1-2-27(19,20)21)3-8(26-9)5-25-28(22,23)24/h6-9H,1-5H2,(H2,13,14,15)(H2,19,20,21)(H2,22,23,24)

>  <InChI Key>
LNKUVYGMSAJCJN-UHFFFAOYSA-N

