
 CHEMBL2113562

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.4687   -1.0203   -0.9127 C   0  0  0  0  0
    2.5822   -0.0013   -0.3952 N   0  0  0  0  0
    3.1523    1.2598   -0.2804 C   0  0  0  0  0
    2.3016    2.2861   -0.4511 N   0  0  0  0  0
    2.9104    3.4740   -0.3415 C   0  0  0  0  0
    4.2450    3.7145   -0.0731 C   0  0  0  0  0
    5.0633    2.5842    0.0901 C   0  0  0  0  0
    4.4738    1.3653   -0.0299 N   0  0  0  0  0
    6.4343    2.6852    0.3654 N   0  0  0  0  0
    7.2228    1.5934   -0.1750 C   0  0  0  0  0
    8.6819    1.7793    0.1734 C   0  0  0  0  0
    9.6494    1.9117   -0.8343 C   0  0  0  0  0
   11.0000    2.0292   -0.4985 C   0  0  0  0  0
   11.4022    2.0187    0.8363 C   0  0  0  0  0
   10.4463    1.8942    1.8440 C   0  0  0  0  0
    9.0952    1.7751    1.5148 C   0  0  0  0  0
   12.4246    2.2073   -2.0033 I   0  0  0  0  0
    4.4997    5.0691   -0.0350 N   0  0  0  0  0
    3.3339    5.6375   -0.2701 C   0  0  0  0  0
    2.3456    4.7117   -0.4727 N   0  0  0  0  0
    0.9478    4.9632   -0.7456 C   0  0  0  0  0
    0.0544    4.9991    0.5036 C   0  0  0  0  0
   -1.0911    5.8570   -0.0023 C   0  0  0  0  0
   -0.3366    6.8950   -0.8406 C   0  0  0  0  0
    0.8095    6.2381   -1.4178 O   0  0  0  0  0
   -1.2541    7.5332   -1.8841 C   0  0  0  0  0
   -2.3955    7.8978   -1.6143 O   0  0  0  0  0
   -0.6850    7.6494   -3.1308 N   0  0  0  0  0
   -1.3799    8.2175   -4.2558 C   0  0  0  0  0
   -1.9551    5.0319   -0.7917 O   0  0  0  0  0
    0.6603    5.6713    1.6145 O   0  0  0  0  0
    2.9082   -1.9506   -1.0480 H   0  0  0  0  0
    4.2888   -1.2339   -0.2181 H   0  0  0  0  0
    3.8833   -0.7377   -1.8871 H   0  0  0  0  0
    1.7067    0.1132   -0.8915 H   0  0  0  0  0
    6.7734    3.6191    0.1450 H   0  0  0  0  0
    7.1034    1.5447   -1.2651 H   0  0  0  0  0
    6.9065    0.6257    0.2358 H   0  0  0  0  0
    9.3448    1.9129   -1.8783 H   0  0  0  0  0
   12.4512    2.1046    1.1067 H   0  0  0  0  0
   10.7524    1.8854    2.8870 H   0  0  0  0  0
    8.3555    1.6745    2.3079 H   0  0  0  0  0
    3.1489    6.7044   -0.3035 H   0  0  0  0  0
    0.5998    4.2040   -1.4569 H   0  0  0  0  0
   -0.2546    3.9971    0.8193 H   0  0  0  0  0
   -1.6792    6.3203    0.7965 H   0  0  0  0  0
    0.0536    7.6979   -0.2031 H   0  0  0  0  0
    0.2650    7.3063   -3.2421 H   0  0  0  0  0
   -2.4627    8.1327   -4.1322 H   0  0  0  0  0
   -1.0680    7.6874   -5.1589 H   0  0  0  0  0
   -1.1013    9.2709   -4.3351 H   0  0  0  0  0
   -2.7176    5.5906   -1.0505 H   0  0  0  0  0
    1.2477    5.0312    2.0599 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 47  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113562

>  <PubChem CID>
9958896

>  <Formula>
C19H22IN7O4

>  <Molecular Weight>
539.334000

>  <IUPAC Name>
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-2-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)I)N=CN2C4C(C(C(O4)C(=O)NC)O)O

>  <Isomeric SMILES>
CNC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)I)N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NC)O)O

>  <InChI Std. ID>
InChI=1S/C19H22IN7O4/c1-21-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(22-2)26-16(11)27)23-7-9-4-3-5-10(20)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,21,30)(H2,22,23,25,26)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
BIODKXDSJHUVJY-MOROJQBDSA-N

