
 CHEMBL431649

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.6832    3.1879   -0.6121 C   0  0  0  0  0
   -2.2435    3.1472   -0.4891 N   0  0  0  0  0
   -1.5667    4.3470   -0.7071 C   0  0  0  0  0
   -2.1159    5.3276   -1.4643 N   0  0  0  0  0
   -1.3947    6.4407   -1.6853 C   0  0  0  0  0
   -0.1626    6.7550   -1.2491 N   0  0  0  0  0
    0.3460    5.7704   -0.4909 C   0  0  0  0  0
   -0.2754    4.5667   -0.1783 C   0  0  0  0  0
    0.5339    3.7764    0.6131 N   0  0  0  0  0
    1.6490    4.4653    0.7389 C   0  0  0  0  0
    1.5804    5.6773    0.1016 N   0  0  0  0  0
    2.7058    6.5874    0.0394 C   0  0  0  0  0
    2.8328    7.7114   -0.9619 C   0  0  0  0  0
    2.6917    8.0564    0.5055 C   0  0  0  0  0
    1.3936    8.6916    0.9627 C   0  0  0  0  0
    1.5519   10.0647    1.2832 O   0  0  0  0  0
    1.7777   11.1135    0.0983 P   0  0  0  0  0
    3.1102   11.1163   -0.5678 O   0  0  0  0  0
    0.5255   10.9460   -0.8712 O   0  0  0  0  0
    1.4459   12.5052    0.8084 O   0  0  0  0  0
    3.9159    8.4728    1.3208 C   0  0  0  0  0
    5.0894    8.3403    0.5385 O   0  0  0  0  0
    6.4544    8.9491    1.0928 P   0  0  0  0  0
    7.6336    8.8568    0.1887 O   0  0  0  0  0
    6.1314   10.4439    1.5472 O   0  0  0  0  0
    6.7029    8.1992    2.4804 O   0  0  0  0  0
   -2.1522    7.6302   -2.6541 Cl  0  0  0  0  0
   -4.0929    2.1984   -0.3867 H   0  0  0  0  0
   -3.9909    3.4431   -1.6319 H   0  0  0  0  0
   -4.1250    3.9023    0.0902 H   0  0  0  0  0
   -1.8671    2.6492    0.3143 H   0  0  0  0  0
    2.5276    4.1413    1.2817 H   0  0  0  0  0
    3.6274    6.0689    0.3078 H   0  0  0  0  0
    2.0117    7.9437   -1.6306 H   0  0  0  0  0
    3.7919    7.8420   -1.4538 H   0  0  0  0  0
    1.0510    8.1862    1.8718 H   0  0  0  0  0
    0.5956    8.6050    0.2242 H   0  0  0  0  0
    0.5787   11.5504   -1.6328 H   0  0  0  0  0
    2.1887   12.8036    1.3633 H   0  0  0  0  0
    3.9984    7.8321    2.2052 H   0  0  0  0  0
    3.8322    9.5071    1.6616 H   0  0  0  0  0
    6.1709   11.0468    0.7806 H   0  0  0  0  0
    7.6611    8.1249    2.6444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  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 27  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 32  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  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 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  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 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL431649

>  <PubChem CID>
10873926

>  <Formula>
C11H16ClN5O8P2

>  <Molecular Weight>
443.674000

>  <IUPAC Name>
[2-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)cyclopropyl]methyl dihydrogen phosphate

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC3(COP(=O)(O)O)COP(=O)(O)O)Cl

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC3(COP(=O)(O)O)COP(=O)(O)O)Cl

>  <InChI Std. ID>
InChI=1S/C11H16ClN5O8P2/c1-13-8-7-9(16-10(12)15-8)17(5-14-7)6-2-11(6,3-24-26(18,19)20)4-25-27(21,22)23/h5-6H,2-4H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)

>  <InChI Key>
IKGWLEDSKVGOTE-UHFFFAOYSA-N

