
 CHEMBL607951

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.7143    3.2650    0.2477 C   0  0  0  0  0
    3.6910    1.8717    0.1201 C   0  0  0  0  0
    2.5182    1.1882   -0.2204 C   0  0  0  0  0
    1.3605    1.9533   -0.4420 C   0  0  0  0  0
    1.3826    3.3463   -0.3147 C   0  0  0  0  0
    2.5574    4.0065    0.0319 C   0  0  0  0  0
   -0.3539    4.4434   -0.6433 I   0  0  0  0  0
    2.4408   -0.2065   -0.3546 N   0  0  0  0  0
    3.3905   -1.2314   -0.2248 C   0  0  0  0  0
    4.7036   -0.9956    0.0527 N   0  0  0  0  0
    5.5570   -2.0354    0.1548 C   0  0  0  0  0
    5.2901   -3.3480    0.0188 N   0  0  0  0  0
    3.9930   -3.5399   -0.2623 C   0  0  0  0  0
    3.0048   -2.5783   -0.3870 C   0  0  0  0  0
    1.7835   -3.1673   -0.6538 N   0  0  0  0  0
    2.0380   -4.4601   -0.7085 C   0  0  0  0  0
    3.3624   -4.7300   -0.4946 N   0  0  0  0  0
    4.0187   -6.0173   -0.5066 C   0  0  0  0  0
    4.2386   -6.6437    0.8810 C   0  0  0  0  0
    4.3204   -8.1110    0.4921 C   0  0  0  0  0
    3.1869   -8.1926   -0.5431 C   0  0  0  0  0
    3.2457   -6.9580   -1.2979 O   0  0  0  0  0
    3.2506   -9.3766   -1.5027 C   0  0  0  0  0
    4.4950   -9.3899   -2.2037 O   0  0  0  0  0
    5.6210   -8.3539   -0.0485 O   0  0  0  0  0
    3.1263   -6.4667    1.7682 O   0  0  0  0  0
    4.6414    3.7644    0.5173 H   0  0  0  0  0
    4.6170    1.3353    0.2986 H   0  0  0  0  0
    0.4337    1.4552   -0.7153 H   0  0  0  0  0
    2.5887    5.0874    0.1368 H   0  0  0  0  0
    1.5234   -0.5817   -0.5769 H   0  0  0  0  0
    6.5892   -1.7782    0.3748 H   0  0  0  0  0
    1.3092   -5.2381   -0.9016 H   0  0  0  0  0
    4.9734   -5.8973   -1.0338 H   0  0  0  0  0
    5.1442   -6.2665    1.3671 H   0  0  0  0  0
    4.1511   -8.8005    1.3246 H   0  0  0  0  0
    2.2143   -8.2006   -0.0355 H   0  0  0  0  0
    2.4514   -9.3195   -2.2487 H   0  0  0  0  0
    3.1591  -10.3212   -0.9590 H   0  0  0  0  0
    4.4892   -8.5921   -2.7697 H   0  0  0  0  0
    5.5402   -9.0525   -0.7341 H   0  0  0  0  0
    3.2011   -5.5740    2.1550 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 37  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL607951

>  <PubChem CID>
46877057

>  <Formula>
C16H16IN5O4

>  <Molecular Weight>
469.239000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)I)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

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

>  <InChI Std. ID>
InChI=1S/C16H16IN5O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
ALPVYHVPUBJWEV-AARXTDBFSA-N

