
 CHEMBL444550

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.3126   -3.6225    4.9565 C   0  0  0  0  0
    3.0083   -2.2282    4.4213 C   0  0  0  0  0
    3.6329   -1.0882    5.2283 C   0  0  0  0  0
    3.6460    0.0729    4.2211 C   0  0  0  0  0
    3.6174   -0.4998    2.8845 O   0  0  0  0  0
    3.6267   -1.9369    3.0394 C   0  0  0  0  0
    2.9360   -2.5425    1.9235 N   0  0  0  0  0
    1.8960   -2.0194    1.2038 C   0  0  0  0  0
    1.4836   -2.8470    0.2648 N   0  0  0  0  0
    2.3026   -3.9527    0.3815 C   0  0  0  0  0
    3.2128   -3.7793    1.4109 C   0  0  0  0  0
    4.1590   -4.6387    1.8183 N   0  0  0  0  0
    4.1468   -5.7542    1.0631 C   0  0  0  0  0
    3.3291   -6.0556    0.0326 N   0  0  0  0  0
    2.3791   -5.1597   -0.3423 C   0  0  0  0  0
    1.5276   -5.4189   -1.4117 N   0  0  0  0  0
    1.9758   -6.3361   -2.4424 C   0  0  0  0  0
    2.6677   -5.6570   -3.6098 C   0  0  0  0  0
    2.5794   -6.2488   -4.8830 C   0  0  0  0  0
    3.2481   -5.6919   -5.9759 C   0  0  0  0  0
    4.0196   -4.5430   -5.8214 C   0  0  0  0  0
    4.1275   -3.9534   -4.5639 C   0  0  0  0  0
    3.4651   -4.5108   -3.4668 C   0  0  0  0  0
    3.1034   -6.5934   -7.8439 I   0  0  0  0  0
    2.4379    1.0037    4.3471 C   0  0  0  0  0
    2.5530    2.0660    3.3988 O   0  0  0  0  0
    4.9818   -1.3996    5.5931 O   0  0  0  0  0
    1.5825   -2.0385    4.4491 O   0  0  0  0  0
    4.3794   -3.8629    4.9088 H   0  0  0  0  0
    2.7639   -4.3876    4.3959 H   0  0  0  0  0
    2.9839   -3.7122    5.9984 H   0  0  0  0  0
    3.0821   -0.8288    6.1384 H   0  0  0  0  0
    4.5709    0.6577    4.2880 H   0  0  0  0  0
    4.6783   -2.2474    2.9924 H   0  0  0  0  0
    1.4804   -1.0401    1.4073 H   0  0  0  0  0
    4.8900   -6.5071    1.3112 H   0  0  0  0  0
    1.0537   -4.5799   -1.7368 H   0  0  0  0  0
    1.0727   -6.8290   -2.8247 H   0  0  0  0  0
    2.6167   -7.1377   -2.0570 H   0  0  0  0  0
    1.9898   -7.1542   -5.0135 H   0  0  0  0  0
    4.5459   -4.1016   -6.6633 H   0  0  0  0  0
    4.7354   -3.0619   -4.4315 H   0  0  0  0  0
    3.5899   -4.0350   -2.4983 H   0  0  0  0  0
    2.3844    1.4467    5.3457 H   0  0  0  0  0
    1.4973    0.4894    4.1357 H   0  0  0  0  0
    2.7999    1.6458    2.5528 H   0  0  0  0  0
    4.9545   -1.9065    6.4250 H   0  0  0  0  0
    1.1589   -2.7780    3.9737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL444550

>  <PubChem CID>
10767601

>  <Formula>
C18H20IN5O4

>  <Molecular Weight>
497.293000

>  <IUPAC Name>
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C(C(OC1N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)CO)O)O

>  <Isomeric SMILES>
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)CO)O)O

>  <InChI Std. ID>
InChI=1S/C18H20IN5O4/c1-18(27)14(26)12(7-25)28-17(18)24-9-23-13-15(21-8-22-16(13)24)20-6-10-3-2-4-11(19)5-10/h2-5,8-9,12,14,17,25-27H,6-7H2,1H3,(H,20,21,22)/t12-,14-,17-,18-/m1/s1

>  <InChI Key>
FZQBZRYTXUBBLO-AXYPVASZSA-N

