
 CHEMBL1098083

 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.1292    1.0029    2.2569 C   0  0  0  0  0
   -1.1728    1.2266    3.3200 N   0  0  0  0  0
   -0.4946    2.4449    3.3310 C   0  0  0  0  0
   -0.1231    2.9006    4.5522 N   0  0  0  0  0
    0.5536    4.0625    4.6209 C   0  0  0  0  0
    0.9246    4.8897    3.6288 N   0  0  0  0  0
    0.5560    4.3980    2.4369 C   0  0  0  0  0
   -0.1516    3.2247    2.2020 C   0  0  0  0  0
   -0.3902    3.0715    0.8502 N   0  0  0  0  0
    0.1998    4.0958    0.2778 C   0  0  0  0  0
    0.7910    4.9254    1.1959 N   0  0  0  0  0
    1.5083    6.1290    0.8408 C   0  0  0  0  0
    0.6499    7.4008    0.7200 C   0  0  0  0  0
    1.7322    8.4511    0.9211 C   0  0  0  0  0
    2.5290    7.8152    2.0755 C   0  0  0  0  0
    2.5812    6.4021    1.7679 O   0  0  0  0  0
    3.9425    8.3538    2.2945 C   0  0  0  0  0
    4.7183    8.2039    1.1071 O   0  0  0  0  0
    6.2653    8.6397    1.1849 P   0  0  0  0  0
    6.4974   10.0672    1.5399 O   0  0  0  0  0
    6.8713    7.6390    2.2788 O   0  0  0  0  0
    6.9123    8.1197   -0.1638 O   0  0  0  0  0
    6.5187    8.6417   -1.6100 P   0  0  0  0  0
    6.8803   10.0482   -1.9482 O   0  0  0  0  0
    7.2220    7.5692   -2.5700 O   0  0  0  0  0
    4.9748    8.2950   -1.7581 O   0  0  0  0  0
    4.1930    8.6685   -3.0854 P   0  0  0  0  0
    4.8789    8.2670   -4.3464 O   0  0  0  0  0
    2.7331    8.0660   -2.8559 O   0  0  0  0  0
    3.9104   10.2327   -2.9881 O   0  0  0  0  0
    2.4726    8.5655   -0.3058 O   0  0  0  0  0
   -0.3337    7.5637    1.7432 O   0  0  0  0  0
    0.9864    4.5678    6.1980 Cl  0  0  0  0  0
   -2.6851    0.0827    2.4641 H   0  0  0  0  0
   -1.6337    0.8650    1.2911 H   0  0  0  0  0
   -2.8551    1.8203    2.1880 H   0  0  0  0  0
   -1.5048    1.0331    4.2600 H   0  0  0  0  0
    0.2316    4.2829   -0.7891 H   0  0  0  0  0
    2.0033    5.9274   -0.1184 H   0  0  0  0  0
    0.1548    7.4631   -0.2545 H   0  0  0  0  0
    1.3493    9.4393    1.1923 H   0  0  0  0  0
    1.9686    7.9136    3.0142 H   0  0  0  0  0
    4.4254    7.7930    3.1012 H   0  0  0  0  0
    3.9072    9.4143    2.5635 H   0  0  0  0  0
    7.7189    7.9667    2.6323 H   0  0  0  0  0
    7.1436    7.7958   -3.5199 H   0  0  0  0  0
    2.3546    8.4326   -2.0233 H   0  0  0  0  0
    4.5975   10.7633   -3.4392 H   0  0  0  0  0
    3.4152    8.4111   -0.0698 H   0  0  0  0  0
   -1.0035    6.8624    1.6516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  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 33  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>
CHEMBL1098083

>  <PubChem CID>
46222214

>  <Formula>
C11H17ClN5O13P3

>  <Molecular Weight>
555.650000

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

>  <XlogP>
-4.100

>  <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)Cl

>  <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)Cl

>  <InChI Std. ID>
InChI=1S/C11H17ClN5O13P3/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(19)6(18)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H,23,24)(H,25,26)(H,13,15,16)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
ZVCOEXCABQFGCG-KQYNXXCUSA-N

