
 CHEMBL1094109

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.9749    3.3147    5.2035 C   0  0  0  0  0
    1.9517    2.8200    4.2599 N   0  0  0  0  0
    2.7937    3.7861    3.7041 C   0  0  0  0  0
    2.3831    5.0772    3.5779 N   0  0  0  0  0
    3.2103    5.9717    3.0031 C   0  0  0  0  0
    4.4484    5.7699    2.5089 N   0  0  0  0  0
    4.8165    4.4842    2.6553 C   0  0  0  0  0
    4.0842    3.4645    3.2344 C   0  0  0  0  0
    4.8014    2.2848    3.2339 N   0  0  0  0  0
    5.9432    2.5868    2.6487 C   0  0  0  0  0
    5.9936    3.9043    2.2633 N   0  0  0  0  0
    7.0219    4.5027    1.4403 C   0  0  0  0  0
    7.2206    6.0277    1.5169 C   0  0  0  0  0
    8.6374    6.1559    0.9887 C   0  0  0  0  0
    9.3139    4.9250    1.6020 C   0  0  0  0  0
    8.2949    3.9064    1.7546 O   0  0  0  0  0
   10.4556    4.3653    0.7610 C   0  0  0  0  0
   11.1409    3.3809    1.5214 O   0  0  0  0  0
   12.1922    2.4491    0.7603 P   0  0  0  0  0
   11.8177    2.0199   -0.6195 O   0  0  0  0  0
   13.4956    3.3862    0.7178 O   0  0  0  0  0
   12.6035    1.3073    1.7773 O   0  0  0  0  0
   11.5882    0.2177    2.3162 P   0  0  0  0  0
   10.2411    0.6861    2.7491 O   0  0  0  0  0
   11.4630   -0.8158    1.0950 O   0  0  0  0  0
   12.3955   -0.6495    3.3731 O   0  0  0  0  0
   12.9524   -0.0770    4.7369 P   0  0  0  0  0
   13.8355    1.1179    4.6864 O   0  0  0  0  0
   11.6972    0.0627    5.7059 O   0  0  0  0  0
   13.6850   -1.3457    5.3794 O   0  0  0  0  0
    8.6302    6.1068   -0.4393 O   0  0  0  0  0
    7.1936    6.5639    2.8428 O   0  0  0  0  0
    0.4135    2.4716    5.6179 H   0  0  0  0  0
    0.2517    3.9805    4.7195 H   0  0  0  0  0
    1.4519    3.8420    6.0367 H   0  0  0  0  0
    2.4932    2.0092    4.5531 H   0  0  0  0  0
    2.8286    6.9864    2.9317 H   0  0  0  0  0
    6.7606    1.8979    2.4650 H   0  0  0  0  0
    6.7895    4.2105    0.4078 H   0  0  0  0  0
    6.4903    6.5660    0.9039 H   0  0  0  0  0
    9.1485    7.0733    1.2989 H   0  0  0  0  0
    9.6620    5.1490    2.6178 H   0  0  0  0  0
   11.1676    5.1511    0.4905 H   0  0  0  0  0
   10.0629    3.8977   -0.1484 H   0  0  0  0  0
   13.6291    3.7433   -0.1782 H   0  0  0  0  0
   10.6001   -1.2710    1.1197 H   0  0  0  0  0
   11.9506    0.4266    6.5729 H   0  0  0  0  0
   14.5824   -1.4590    5.0169 H   0  0  0  0  0
    8.3138    6.9728   -0.7575 H   0  0  0  0  0
    6.2590    6.5224    3.1338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  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 37  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 38  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  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 45  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 46  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 47  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094109

>  <PubChem CID>
23279502

>  <Formula>
C11H18N5O13P3

>  <Molecular Weight>
521.208000

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

>  <XlogP>
-5.000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

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

>  <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

>  <InChI Std. ID>
InChI=1S/C11H18N5O13P3/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)/t5-,7-,8-,11-/m1/s1

>  <InChI Key>
LCQWKKZWHQFOAH-IOSLPCCCSA-N

