
 CHEMBL3144180

 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.3136   12.2145   -2.4270 C   0  0  0  0  0
   -5.0434   11.1515   -1.7652 N   0  0  0  0  0
   -4.3013   10.3120   -0.9315 C   0  0  0  0  0
   -4.9658    9.7993    0.1357 N   0  0  0  0  0
   -4.3144    8.9847    0.9955 C   0  0  0  0  0
   -3.0205    8.6070    0.9465 N   0  0  0  0  0
   -2.3987    9.1378   -0.1163 C   0  0  0  0  0
   -2.9442    9.9620   -1.0885 C   0  0  0  0  0
   -1.9876   10.2943   -2.0291 N   0  0  0  0  0
   -0.8846    9.7076   -1.6185 C   0  0  0  0  0
   -1.0818    9.0079   -0.4592 N   0  0  0  0  0
   -0.0729    8.3142    0.3065 C   0  0  0  0  0
    0.3462    6.9732   -0.2766 C   0  0  0  0  0
    1.7815    6.8689    0.1946 C   0  0  0  0  0
    2.2468    8.3169    0.0168 C   0  0  0  0  0
    1.1101    9.1376    0.3622 O   0  0  0  0  0
    3.4490    8.7538    0.8486 C   0  0  0  0  0
    4.6520    8.2133    0.3400 O   0  0  0  0  0
    5.3292    6.9654    1.0684 P   0  0  0  0  0
    5.0885    6.8042    2.5283 O   0  0  0  0  0
    4.8642    5.7041    0.2120 O   0  0  0  0  0
    6.8779    7.0504    0.7013 O   0  0  0  0  0
    1.8244    6.5065    1.5682 O   0  0  0  0  0
    1.7162    4.9682    1.9839 P   0  0  0  0  0
    0.4896    4.2363    1.5779 O   0  0  0  0  0
    3.0777    4.3275    1.4310 O   0  0  0  0  0
    1.9981    4.9902    3.5481 O   0  0  0  0  0
   -5.4383    8.2419    2.6069 I   0  0  0  0  0
   -5.0267   12.9030   -2.8916 H   0  0  0  0  0
   -3.6771   11.8255   -3.2277 H   0  0  0  0  0
   -3.7080   12.7936   -1.7208 H   0  0  0  0  0
   -5.8695   11.4468   -1.2531 H   0  0  0  0  0
    0.0796    9.7695   -2.1073 H   0  0  0  0  0
   -0.4297    8.2003    1.3366 H   0  0  0  0  0
    0.3192    6.9910   -1.3733 H   0  0  0  0  0
   -0.3090    6.1686    0.0644 H   0  0  0  0  0
    2.3720    6.1680   -0.4005 H   0  0  0  0  0
    2.4531    8.4971   -1.0463 H   0  0  0  0  0
    3.3156    8.5303    1.9123 H   0  0  0  0  0
    3.5392    9.8454    0.7946 H   0  0  0  0  0
    4.2466    5.1381    0.7321 H   0  0  0  0  0
    7.4022    6.4612    1.2704 H   0  0  0  0  0
    3.0859    3.3762    1.6694 H   0  0  0  0  0
    1.2471    5.3389    4.0617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 28  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 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  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 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144180

>  <PubChem CID>
10745266

>  <Formula>
C11H16IN5O9P2

>  <Molecular Weight>
551.127000

>  <IUPAC Name>
[(2R,3S,5R)-5-[2-iodo-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)I

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

>  <InChI Std. ID>
InChI=1S/C11H16IN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t5-,6+,7+/m0/s1

>  <InChI Key>
JFQFIUWCEZBDNH-RRKCRQDMSA-N

