
 CHEMBL1162188

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.5640    0.4808    4.9940 C   0  0  0  0  0
    1.9166   -0.6311    4.4566 C   0  0  0  0  0
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    5.7154    2.7429   -1.2651 N   0  0  0  0  0
    6.8541    2.8743   -2.0194 C   0  0  0  0  0
    7.7118    3.7142   -1.4754 N   0  0  0  0  0
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    5.4561    4.6558    1.7183 C   0  0  0  0  0
    6.6508    5.2939    1.7159 N   0  0  0  0  0
    7.4831    5.0570    0.6703 C   0  0  0  0  0
    8.7217    5.6834    0.5424 N   0  0  0  0  0
    9.3429    6.6002    1.3334 C   0  0  0  0  0
   10.4264    7.0351    0.9476 O   0  0  0  0  0
    8.7187    6.9299    2.5064 N   0  0  0  0  0
    9.1717    7.8404    3.4791 C   0  0  0  0  0
   10.1650    8.7954    3.2360 C   0  0  0  0  0
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   10.0406    9.5601    5.5262 C   0  0  0  0  0
    9.0361    8.6267    5.7757 C   0  0  0  0  0
    8.5941    7.7809    4.7527 C   0  0  0  0  0
    4.6483    0.0389   -4.5263 C   0  0  0  0  0
    6.0486    0.0064   -4.2869 O   0  0  0  0  0
    6.9622   -0.3038   -5.5676 P   0  0  0  0  0
    6.8262   -1.6599   -6.1636 O   0  0  0  0  0
    6.6910    0.8993   -6.5770 O   0  0  0  0  0
    8.4349    0.0227   -5.0545 O   0  0  0  0  0
    2.6839    0.5730    6.0698 H   0  0  0  0  0
    1.5315   -1.4043    5.1164 H   0  0  0  0  0
    1.2493   -1.6239    2.6732 H   0  0  0  0  0
    3.2954    2.1324    2.1224 H   0  0  0  0  0
    3.5660    2.3383    4.5669 H   0  0  0  0  0
    1.9764    1.1403    0.3042 H   0  0  0  0  0
    1.1343   -0.3673    0.4992 H   0  0  0  0  0
    3.3310   -1.6259    0.3998 H   0  0  0  0  0
    4.5804   -1.3968   -2.3100 H   0  0  0  0  0
    2.8263    0.5295   -3.5109 H   0  0  0  0  0
    3.7357    2.2193   -0.9867 H   0  0  0  0  0
    6.0180    0.1816   -1.1995 H   0  0  0  0  0
    7.0073    2.3308   -2.9458 H   0  0  0  0  0
    4.8009    4.8834    2.5550 H   0  0  0  0  0
    9.2474    5.4476   -0.2924 H   0  0  0  0  0
    7.9104    6.3572    2.7293 H   0  0  0  0  0
   10.6140    8.9061    2.2536 H   0  0  0  0  0
   11.3699   10.3860    4.0451 H   0  0  0  0  0
   10.3897   10.2150    6.3200 H   0  0  0  0  0
    8.6025    8.5516    6.7690 H   0  0  0  0  0
    7.8181    7.0543    4.9739 H   0  0  0  0  0
    4.4449    0.7489   -5.3350 H   0  0  0  0  0
    4.3173   -0.9577   -4.8400 H   0  0  0  0  0
    7.1796    0.7818   -7.4115 H   0  0  0  0  0
    8.8445   -0.7471   -4.6194 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
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 35 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162188

>  <PubChem CID>
16739124

>  <Formula>
C25H25N6O8P

>  <Molecular Weight>
568.483000

>  <IUPAC Name>
[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2OC3C(OC(C3O2)N4C=NC5=C4N=CN=C5NC(=O)NC6=CC=CC=C6)COP(=O)(O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C4N=CN=C5NC(=O)NC6=CC=CC=C6)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C25H25N6O8P/c32-25(29-16-9-5-2-6-10-16)30-22-19-23(27-13-26-22)31(14-28-19)24-21-20(17(37-24)12-36-40(33,34)35)38-18(39-21)11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20-21,24H,11-12H2,(H2,33,34,35)(H2,26,27,29,30,32)/t17-,18?,20-,21-,24-/m1/s1

>  <InChI Key>
BLCWURQLZWBGTF-UEILJKQYSA-N

