
 CHEMBL3634183

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.1171    2.1561    3.2368 C   0  0  0  0  0
   -1.1076    1.5343    3.8436 N   0  0  0  0  0
   -1.8144    0.9198    2.8325 C   0  0  0  0  0
   -1.2421    1.1941    1.6008 C   0  0  0  0  0
   -0.1528    1.9800    1.8784 N   0  0  0  0  0
    0.7653    2.5160    0.8937 C   0  0  0  0  0
    0.1314    3.4696   -0.1373 C   0  0  0  0  0
    1.2918    4.4048   -0.4476 C   0  0  0  0  0
    1.9456    4.5346    0.9375 C   0  0  0  0  0
    1.8270    3.2370    1.5646 O   0  0  0  0  0
    3.4078    4.9770    0.9593 C   0  0  0  0  0
    4.1860    4.0741    0.1929 O   0  0  0  0  0
    5.7840    4.2048    0.1439 P   0  0  0  0  0
    6.5244    5.9074   -0.3603 S   0  0  0  0  0
    6.1606    3.7046    1.6255 O   0  0  0  0  0
    6.1895    2.9214   -0.7066 O   0  0  0  0  0
    5.5019    2.5448   -2.0860 P   0  0  0  0  0
    5.3799    3.6115   -3.1147 O   0  0  0  0  0
    6.3156    1.2660   -2.5884 O   0  0  0  0  0
    4.0996    1.8870   -1.6897 O   0  0  0  0  0
    2.1446    3.8064   -1.4369 O   0  0  0  0  0
   -0.9368    4.2590    0.4015 O   0  0  0  0  0
   -1.6785    0.7954    0.3976 N   0  0  0  0  0
   -2.7868    0.0332    0.5323 C   0  0  0  0  0
   -3.4577   -0.3113    1.6470 N   0  0  0  0  0
   -2.9716    0.1215    2.8323 C   0  0  0  0  0
   -3.6514   -0.2257    3.9905 N   0  0  0  0  0
   -3.4559   -0.5396   -0.9352 Cl  0  0  0  0  0
    0.6480    2.7451    3.7303 H   0  0  0  0  0
    1.2412    1.6636    0.3937 H   0  0  0  0  0
   -0.2378    2.9361   -1.0192 H   0  0  0  0  0
    0.9607    5.3817   -0.8177 H   0  0  0  0  0
    1.3600    5.2266    1.5560 H   0  0  0  0  0
    3.7830    4.9739    1.9879 H   0  0  0  0  0
    3.4983    5.9842    0.5427 H   0  0  0  0  0
    5.8067    2.8171    1.8191 H   0  0  0  0  0
    6.1153    1.0585   -3.5186 H   0  0  0  0  0
    3.3852    2.5620   -1.5800 H   0  0  0  0  0
    2.4544    4.5472   -2.0007 H   0  0  0  0  0
   -1.7421    3.7074    0.3813 H   0  0  0  0  0
   -4.6164   -0.4798    3.8257 H   0  0  0  0  0
   -3.4493    0.3725    4.7858 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634183

>  <PubChem CID>
122195892

>  <Formula>
C10H14ClN5O9P2S

>  <Molecular Weight>
477.706000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate

>  <XlogP>
-1.900

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=S)(O)OP(=O)(O)O)O)O)N=C(N=C2N)Cl

>  <Isomeric SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=O)(O)O)O)O)N=C(N=C2N)Cl

>  <InChI Std. ID>
InChI=1S/C10H14ClN5O9P2S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(24-9)1-23-27(22,28)25-26(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,28)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-,27?/m1/s1

>  <InChI Key>
JYRNKRQKTHSDQB-PIORMBHWSA-N

