
 CHEMBL3679380

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.0347    3.2510    1.9440 C   0  0  0  0  0
    2.5103    2.0129    1.2234 C   0  0  0  0  0
    1.5131    2.5747    0.2104 C   0  0  0  0  0
    0.7849    3.6443    1.0561 C   0  0  0  0  0
    1.8681    4.2370    1.9666 C   0  0  0  0  0
    0.1702    4.6845    0.2988 O   0  0  0  0  0
   -0.9833    4.2517   -0.4193 C   0  0  0  0  0
   -1.6268    5.4555   -1.0589 C   0  0  0  0  0
   -0.8784    6.2941   -1.9006 C   0  0  0  0  0
   -1.4741    7.4073   -2.4950 C   0  0  0  0  0
   -2.8189    7.6949   -2.2666 C   0  0  0  0  0
   -3.5721    6.8622   -1.4391 C   0  0  0  0  0
   -2.9807    5.7478   -0.8398 C   0  0  0  0  0
   -0.3470    8.6458   -3.7268 I   0  0  0  0  0
    2.2127    3.1863   -0.9116 N   0  0  0  0  0
    2.5988    2.3939   -1.9815 C   0  0  0  0  0
    2.6517    1.0391   -1.8638 N   0  0  0  0  0
    3.0656    0.3056   -2.9180 C   0  0  0  0  0
    3.4370    0.7354   -4.1402 N   0  0  0  0  0
    3.3761    2.0747   -4.2098 C   0  0  0  0  0
    2.9721    2.9540   -3.2189 C   0  0  0  0  0
    3.0182    4.2554   -3.6752 N   0  0  0  0  0
    3.4578    4.1635   -4.9145 C   0  0  0  0  0
    3.6822    2.8651   -5.2841 N   0  0  0  0  0
    4.1653    2.3779   -6.5590 C   0  0  0  0  0
    3.2486    1.3503   -7.2567 C   0  0  0  0  0
    3.5851    1.6213   -8.7122 C   0  0  0  0  0
    3.6623    3.1530   -8.6992 C   0  0  0  0  0
    4.3495    3.4943   -7.4733 O   0  0  0  0  0
    4.3844    3.7861   -9.8837 C   0  0  0  0  0
    5.7137    3.2754   -9.9953 O   0  0  0  0  0
    4.8298    0.9841   -9.0083 O   0  0  0  0  0
    1.8510    1.6018   -7.0578 O   0  0  0  0  0
    3.4025    3.0177    2.9477 H   0  0  0  0  0
    3.8700    3.6864    1.3807 H   0  0  0  0  0
    1.9906    1.3634    1.9383 H   0  0  0  0  0
    3.3246    1.4366    0.7740 H   0  0  0  0  0
    0.7976    1.8203   -0.1372 H   0  0  0  0  0
    0.0310    3.1622    1.6939 H   0  0  0  0  0
    2.1893    5.2321    1.6396 H   0  0  0  0  0
    1.4792    4.3472    2.9855 H   0  0  0  0  0
   -1.6832    3.7661    0.2708 H   0  0  0  0  0
   -0.7059    3.5355   -1.2005 H   0  0  0  0  0
    0.1736    6.0739   -2.0738 H   0  0  0  0  0
   -3.2909    8.5612   -2.7220 H   0  0  0  0  0
   -4.6206    7.0840   -1.2572 H   0  0  0  0  0
   -3.5840    5.1139   -0.1936 H   0  0  0  0  0
    1.9196    4.1244   -1.1808 H   0  0  0  0  0
    3.1005   -0.7687   -2.7595 H   0  0  0  0  0
    3.6284    5.0002   -5.5803 H   0  0  0  0  0
    5.1633    1.9566   -6.3860 H   0  0  0  0  0
    3.4694    0.3236   -6.9467 H   0  0  0  0  0
    2.8275    1.2626   -9.4154 H   0  0  0  0  0
    2.6557    3.5840   -8.6276 H   0  0  0  0  0
    4.4560    4.8718   -9.7633 H   0  0  0  0  0
    3.8589    3.5686  -10.8182 H   0  0  0  0  0
    6.1791    3.5746   -9.1885 H   0  0  0  0  0
    5.2736    1.5065   -9.7115 H   0  0  0  0  0
    1.6272    1.2575   -6.1715 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3679380

>  <PubChem CID>
58455971

>  <Formula>
C22H26IN5O5

>  <Molecular Weight>
567.384000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(2S)-2-[(3-iodophenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(C(C1)OCC2=CC(=CC=C2)I)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1C[C@@H](C(C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)OCC5=CC(=CC=C5)I

>  <InChI Std. ID>
InChI=1S/C22H26IN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14?,15-,16+,18+,19+,22?/m0/s1

>  <InChI Key>
HZBFCOYWEGAJGZ-XCUHZOMWSA-N

