
 CHEMBL515442

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2563    5.3203    4.5844 C   0  0  0  0  0
    4.0778    5.3895    3.4057 N   0  0  0  0  0
    4.1128    4.3742    2.5035 C   0  0  0  0  0
    3.3537    3.4139    2.4984 O   0  0  0  0  0
    5.1730    4.5276    1.6789 O   0  0  0  0  0
    5.4278    3.4437    0.7636 C   0  0  0  0  0
    6.3893    2.4179    1.3667 C   0  0  0  0  0
    5.8649    1.6177    2.5684 C   0  0  0  0  0
    6.7919    0.4194    2.5384 C   0  0  0  0  0
    6.7993    0.1457    1.0230 C   0  0  0  0  0
    6.7818    1.4429    0.3672 O   0  0  0  0  0
    7.8866   -0.6601    0.5112 N   0  0  0  0  0
    8.4835   -0.5464   -0.7171 C   0  0  0  0  0
    9.3600   -1.5077   -0.9324 N   0  0  0  0  0
    9.3002   -2.3016    0.1922 C   0  0  0  0  0
    8.3949   -1.7848    1.1048 C   0  0  0  0  0
    8.0912   -2.2786    2.3156 N   0  0  0  0  0
    8.7802   -3.4109    2.5491 C   0  0  0  0  0
    9.6896   -4.0254    1.7733 N   0  0  0  0  0
    9.9815   -3.4801    0.5634 C   0  0  0  0  0
   10.9471   -4.0674   -0.2633 N   0  0  0  0  0
   11.9707   -4.8003    0.4612 C   0  0  0  0  0
   13.2025   -4.9961   -0.3926 C   0  0  0  0  0
   13.1278   -5.6383   -1.6383 C   0  0  0  0  0
   14.2871   -5.8501   -2.3874 C   0  0  0  0  0
   15.5280   -5.4319   -1.9067 C   0  0  0  0  0
   15.6106   -4.7933   -0.6707 C   0  0  0  0  0
   14.4558   -4.5769    0.0814 C   0  0  0  0  0
   14.1684   -6.8077   -4.2291 I   0  0  0  0  0
    8.5125   -4.1245    4.0805 Cl  0  0  0  0  0
    8.0693    0.7971    3.0648 O   0  0  0  0  0
    4.5403    1.1158    2.3775 O   0  0  0  0  0
    3.0196    6.3361    4.9084 H   0  0  0  0  0
    3.8243    4.8081    5.3659 H   0  0  0  0  0
    2.3360    4.7634    4.3885 H   0  0  0  0  0
    4.8449    6.0461    3.3614 H   0  0  0  0  0
    5.8899    3.8858   -0.1271 H   0  0  0  0  0
    4.5010    2.9798    0.4047 H   0  0  0  0  0
    7.3077    2.9406    1.6665 H   0  0  0  0  0
    5.9149    2.1858    3.5028 H   0  0  0  0  0
    6.4028   -0.4252    3.1160 H   0  0  0  0  0
    5.8771   -0.3666    0.7201 H   0  0  0  0  0
    8.2354    0.2465   -1.4128 H   0  0  0  0  0
   11.2840   -3.3928   -0.9478 H   0  0  0  0  0
   11.5942   -5.7855    0.7635 H   0  0  0  0  0
   12.2600   -4.2616    1.3733 H   0  0  0  0  0
   12.1604   -5.9714   -2.0098 H   0  0  0  0  0
   16.4364   -5.5989   -2.4793 H   0  0  0  0  0
   16.5752   -4.4687   -0.2887 H   0  0  0  0  0
   14.5418   -4.0840    1.0481 H   0  0  0  0  0
    8.5450   -0.0362    3.2483 H   0  0  0  0  0
    3.9103    1.8607    2.5004 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
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 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL515442

>  <PubChem CID>
44563977

>  <Formula>
C19H20ClIN6O5

>  <Molecular Weight>
574.760000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-methylcarbamate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O

>  <Isomeric SMILES>
CNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C19H20ClIN6O5/c1-22-19(30)31-7-11-13(28)14(29)17(32-11)27-8-24-12-15(25-18(20)26-16(12)27)23-6-9-3-2-4-10(21)5-9/h2-5,8,11,13-14,17,28-29H,6-7H2,1H3,(H,22,30)(H,23,25,26)/t11-,13-,14-,17-/m1/s1

>  <InChI Key>
ACWHBXMNFZBKMU-LSCFUAHRSA-N

