
 CHEMBL165225

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.3094   -1.2680    1.0310 C   0  0  0  0  0
   -0.1094    0.0572    1.7036 C   0  0  0  0  0
   -0.0247    1.1306    0.6050 C   0  0  0  0  0
   -0.2573    0.3310   -0.6803 C   0  0  0  0  0
    0.6359   -0.8911   -0.4233 C   0  0  0  0  0
    0.4894   -2.0463   -1.4028 C   0  0  0  0  0
   -0.7768   -2.6618   -1.2723 O   0  0  0  0  0
   -1.0290   -3.9683   -2.1621 P   0  0  0  0  0
   -0.3976   -4.0311   -3.5044 O   0  0  0  0  0
   -0.6836   -5.1684   -1.1737 O   0  0  0  0  0
   -2.6265   -4.0634   -2.2123 O   0  0  0  0  0
   -1.6373    0.0004   -0.7252 O   0  0  0  0  0
   -2.4367    0.0533   -2.1069 P   0  0  0  0  0
   -2.1833   -1.0136   -3.1159 O   0  0  0  0  0
   -3.9540    0.0770   -1.6124 O   0  0  0  0  0
   -2.2576    1.5461   -2.6325 O   0  0  0  0  0
    0.5714    0.4086    2.9282 N   0  0  0  0  0
   -0.0526    0.9437    4.0296 C   0  0  0  0  0
    0.7610    1.0592    5.0562 N   0  0  0  0  0
    1.9765    0.6055    4.5898 C   0  0  0  0  0
    1.8883    0.2228    3.2592 C   0  0  0  0  0
    2.8800   -0.2622    2.4924 N   0  0  0  0  0
    4.0224   -0.3803    3.2009 C   0  0  0  0  0
    4.2450   -0.0746    4.4974 N   0  0  0  0  0
    3.2245    0.4452    5.2151 C   0  0  0  0  0
    3.4497    0.7560    6.5519 N   0  0  0  0  0
    1.1529   -1.7799    1.5008 H   0  0  0  0  0
   -0.5349   -1.9658    1.0847 H   0  0  0  0  0
   -1.1678   -0.0577    1.9803 H   0  0  0  0  0
   -0.7821    1.9068    0.7586 H   0  0  0  0  0
    0.9624    1.6076    0.5907 H   0  0  0  0  0
    0.0458    0.8937   -1.5687 H   0  0  0  0  0
    1.6812   -0.5526   -0.4687 H   0  0  0  0  0
    1.2655   -2.7957   -1.2077 H   0  0  0  0  0
    0.6120   -1.6845   -2.4287 H   0  0  0  0  0
   -1.3070   -5.1979   -0.4302 H   0  0  0  0  0
   -2.9267   -3.5411   -2.9855 H   0  0  0  0  0
   -4.2477   -0.8109   -1.3384 H   0  0  0  0  0
   -2.7656    1.6945   -3.4522 H   0  0  0  0  0
   -1.1016    1.2132    4.0296 H   0  0  0  0  0
    4.8756   -0.7828    2.6617 H   0  0  0  0  0
    4.2229    0.2276    6.9344 H   0  0  0  0  0
    2.5952    0.7942    7.0970 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  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 36  1  0  0  0
 11 37  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 38  1  0  0  0
 16 39  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165225

>  <PubChem CID>
44377437

>  <Formula>
C11H17N5O8P2

>  <Molecular Weight>
409.232000

>  <IUPAC Name>
[(1R,2R,4R)-4-(6-aminopurin-9-yl)-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1C(CC(C1COP(=O)(O)O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <Isomeric SMILES>
C1[C@H](C[C@H]([C@H]1COP(=O)(O)O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <InChI Std. ID>
InChI=1S/C11H17N5O8P2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-23-25(17,18)19)8(2-7)24-26(20,21)22/h4-8H,1-3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8-/m1/s1

>  <InChI Key>
HELWDBMFSLVIHL-BWZBUEFSSA-N

