
 CHEMBL1094109

 66 64  0  0  0  0  0  0  0  0999 V2000
    3.1966    0.3599   -3.1322 C   0  0  0  0  0
    2.5114    1.4017   -2.3950 N   0  0  0  0  0
    3.2354    2.1951   -1.5074 C   0  0  0  0  0
    2.5028    2.9421   -0.6271 N   0  0  0  0  0
    3.1412    3.7796    0.2174 C   0  0  0  0  0
    4.4667    3.9502    0.3806 N   0  0  0  0  0
    5.1546    3.1597   -0.4597 C   0  0  0  0  0
    4.6427    2.2695   -1.3937 C   0  0  0  0  0
    5.6724    1.5947   -2.0179 N   0  0  0  0  0
    6.7779    2.1045   -1.5179 C   0  0  0  0  0
    6.5158    3.0767   -0.5904 N   0  0  0  0  0
    7.4731    3.9827    0.0044 C   0  0  0  0  0
    7.3784    4.2030    1.5231 C   0  0  0  0  0
    8.7763    4.7335    1.8037 C   0  0  0  0  0
    9.6296    3.8426    0.8923 C   0  0  0  0  0
    8.8137    3.5206   -0.2606 O   0  0  0  0  0
   10.9304    4.4811    0.4155 C   0  0  0  0  0
   11.7292    3.4817   -0.2161 O   0  0  0  0  0
   12.9483    3.9925   -1.1181 P   0  0  0  0  0
   12.6684    5.1523   -2.0157 O   0  0  0  0  0
   14.0820    4.2513   -0.0144 O   0  0  0  0  0
   13.5064    2.7093   -1.8622 O   0  0  0  0  0
   12.7321    2.0266   -3.0672 P   0  0  0  0  0
   11.3008    1.6856   -2.8308 O   0  0  0  0  0
   12.9252    3.0614   -4.2768 O   0  0  0  0  0
   13.6613    0.8175   -3.5193 O   0  0  0  0  0
   14.0171   -0.3946   -2.5713 P   0  0  0  0  0
   14.4803   -0.0675   -1.1926 O   0  0  0  0  0
   12.7458   -1.3542   -2.5710 O   0  0  0  0  0
   15.0333   -1.2815   -3.4261 O   0  0  0  0  0
    8.8606    6.1083    1.4252 O   0  0  0  0  0
    7.1909    3.0002    2.2762 O   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    2.4749   -0.1422   -3.7849 H   0  0  0  0  0
    3.6130   -0.3939   -2.4564 H   0  0  0  0  0
    3.9822    0.7646   -3.7768 H   0  0  0  0  0
    1.6615    1.0263   -1.9389 H   0  0  0  0  0
    2.5013    4.3884    0.8504 H   0  0  0  0  0
    7.7857    1.8251   -1.8063 H   0  0  0  0  0
    7.3608    4.9375   -0.5251 H   0  0  0  0  0
    6.5919    4.9138    1.7944 H   0  0  0  0  0
    9.0920    4.6398    2.8476 H   0  0  0  0  0
    9.8370    2.8851    1.3857 H   0  0  0  0  0
   11.4986    4.8929    1.2549 H   0  0  0  0  0
   10.7181    5.2755   -0.3083 H   0  0  0  0  0
   14.3127    3.4296    0.4593 H   0  0  0  0  0
   12.2764    3.7930   -4.2514 H   0  0  0  0  0
   12.7150   -1.8855   -1.7521 H   0  0  0  0  0
   14.6429   -1.5549   -4.2769 H   0  0  0  0  0
    8.4224    6.6351    2.1189 H   0  0  0  0  0
    6.2785    2.6969    2.1117 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  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 41  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 42  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  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 49  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 50  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094109

>  <PubChem CID>
49797718

>  <Formula>
C11H30N9O13P3

>  <Molecular Weight>
589.332000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <InChI Std. ID>
InChI=1S/C11H18N5O13P3.4H3N/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21);4*1H3/t5-,7-,8-,11-;;;;/m1..../s1

>  <InChI Key>
QWVJQHGXTYBADX-WHEJUCFXSA-N

