
 CHEMBL416252

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.5302    1.2036   -0.3938 C   0  0  0  0  0
   -0.9897    1.1978   -0.1680 C   0  0  0  0  0
   -1.5801   -0.1920   -0.4604 C   0  0  0  0  0
   -0.8853   -1.2218    0.2520 O   0  0  0  0  0
    0.5182   -1.2582   -0.0919 C   0  0  0  0  0
    1.1867    0.0500    0.3739 C   0  0  0  0  0
    0.9888    0.1838    1.7807 O   0  0  0  0  0
    1.6497    1.3974    2.5812 P   0  0  0  0  0
    3.0873    1.6746    2.3318 O   0  0  0  0  0
    0.6701    2.6331    2.3264 O   0  0  0  0  0
    1.2980    1.0501    4.0965 O   0  0  0  0  0
    1.1257   -2.5110    0.5399 C   0  0  0  0  0
    0.5515   -3.6434   -0.1109 O   0  0  0  0  0
    1.0173   -5.0881    0.3740 P   0  0  0  0  0
    2.4581   -5.4153    0.2017 O   0  0  0  0  0
    0.4289   -5.2387    1.8464 O   0  0  0  0  0
    0.0627   -6.0830   -0.4309 O   0  0  0  0  0
   -1.6434    2.2824   -0.8779 N   0  0  0  0  0
   -1.9550    3.5017   -0.3303 C   0  0  0  0  0
   -2.6019    4.2739   -1.1788 N   0  0  0  0  0
   -2.7033    3.5210   -2.3309 C   0  0  0  0  0
   -2.0728    2.2955   -2.1768 C   0  0  0  0  0
   -1.9435    1.3330   -3.1016 N   0  0  0  0  0
   -2.5427    1.6848   -4.2569 C   0  0  0  0  0
   -3.1968    2.8281   -4.5446 N   0  0  0  0  0
   -3.3010    3.7687   -3.5775 C   0  0  0  0  0
   -3.9890    4.9386   -3.8748 N   0  0  0  0  0
    0.7498    1.0973   -1.4647 H   0  0  0  0  0
    0.9561    2.1657   -0.0927 H   0  0  0  0  0
   -1.1699    1.3906    0.8979 H   0  0  0  0  0
   -2.6296   -0.2260   -0.1496 H   0  0  0  0  0
   -1.5502   -0.4551   -1.5200 H   0  0  0  0  0
    0.5970   -1.3570   -1.1835 H   0  0  0  0  0
    2.2628    0.0213    0.1674 H   0  0  0  0  0
    0.9496    3.4027    2.8538 H   0  0  0  0  0
    1.8860    0.3604    4.4574 H   0  0  0  0  0
    0.8963   -2.5669    1.6081 H   0  0  0  0  0
    2.2096   -2.5335    0.3929 H   0  0  0  0  0
   -0.5444   -5.2454    1.8210 H   0  0  0  0  0
    0.4790   -6.3477   -1.2722 H   0  0  0  0  0
   -1.6920    3.7671    0.6873 H   0  0  0  0  0
   -2.4953    0.9535   -5.0592 H   0  0  0  0  0
   -4.0375    5.1086   -4.8709 H   0  0  0  0  0
   -3.7386    5.7150   -3.2739 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  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 39  1  0  0  0
 17 40  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416252

>  <PubChem CID>
44288784

>  <Formula>
C11H17N5O9P2

>  <Molecular Weight>
425.231000

>  <IUPAC Name>
[5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxan-3-yl] dihydrogen phosphate

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(COC(C1OP(=O)(O)O)COP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <Isomeric SMILES>
C1C(COC(C1OP(=O)(O)O)COP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2/c12-10-9-11(14-4-13-10)16(5-15-9)6-1-7(25-27(20,21)22)8(23-2-6)3-24-26(17,18)19/h4-8H,1-3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)

>  <InChI Key>
ATUACDJWYMPIOV-UHFFFAOYSA-N

