
 CHEMBL2113685

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.2413   -0.1232    1.3830 C   0  0  0  0  0
    2.6078    0.0528   -0.3752 S   0  0  0  0  0
    3.2700    1.7010   -0.3058 C   0  0  0  0  0
    2.3970    2.7016   -0.5319 N   0  0  0  0  0
    2.9984    3.9001   -0.4515 C   0  0  0  0  0
    4.3295    4.1517   -0.1693 C   0  0  0  0  0
    5.1525    3.0369    0.0689 C   0  0  0  0  0
    4.5845    1.8052   -0.0140 N   0  0  0  0  0
    6.5015    3.1797    0.4103 N   0  0  0  0  0
    7.3553    2.0955   -0.0310 C   0  0  0  0  0
    8.7885    2.4026    0.3396 C   0  0  0  0  0
    9.2759    2.0721    1.6133 C   0  0  0  0  0
   10.6019    2.3472    1.9495 C   0  0  0  0  0
   11.4512    2.9633    1.0326 C   0  0  0  0  0
   10.9675    3.3146   -0.2281 C   0  0  0  0  0
    9.6427    3.0398   -0.5725 C   0  0  0  0  0
   11.3191    1.8278    3.8318 I   0  0  0  0  0
    4.5827    5.5094   -0.1799 N   0  0  0  0  0
    3.4201    6.0677   -0.4352 C   0  0  0  0  0
    2.4303    5.1339   -0.5988 N   0  0  0  0  0
    1.0172    5.4079   -0.7649 C   0  0  0  0  0
    0.6734    6.0547   -2.1112 C   0  0  0  0  0
   -0.8433    6.0417   -2.3319 C   0  0  0  0  0
   -1.4517    6.7628   -1.2523 O   0  0  0  0  0
    1.1051    7.4249   -2.1100 O   0  0  0  0  0
    1.8152   -1.1133    1.5655 H   0  0  0  0  0
    1.5135    0.6297    1.7009 H   0  0  0  0  0
    3.1507   -0.0218    1.9829 H   0  0  0  0  0
    6.8285    4.1169    0.1794 H   0  0  0  0  0
    7.2825    1.9547   -1.1183 H   0  0  0  0  0
    7.0676    1.1465    0.4383 H   0  0  0  0  0
    8.6095    1.6006    2.3330 H   0  0  0  0  0
   12.4858    3.1803    1.2845 H   0  0  0  0  0
   11.6246    3.8030   -0.9441 H   0  0  0  0  0
    9.2802    3.3226   -1.5592 H   0  0  0  0  0
    3.2325    7.1327   -0.5070 H   0  0  0  0  0
    0.7360    6.0574    0.0741 H   0  0  0  0  0
    0.4806    4.4609   -0.6540 H   0  0  0  0  0
    1.1771    5.5435   -2.9369 H   0  0  0  0  0
   -1.2354    5.0190   -2.3480 H   0  0  0  0  0
   -1.1083    6.5520   -3.2601 H   0  0  0  0  0
   -2.3589    6.4101   -1.1456 H   0  0  0  0  0
    0.3975    7.9278   -1.6565 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  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 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113685

>  <PubChem CID>
71459963

>  <Formula>
C16H18IN5O2S

>  <Molecular Weight>
471.317000

>  <IUPAC Name>
(2S)-3-[6-[(3-iodophenyl)methylamino]-2-methylsulfanylpurin-9-yl]propane-1,2-diol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)I)N=CN2CC(CO)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)I)N=CN2C[C@@H](CO)O

>  <InChI Std. ID>
InChI=1S/C16H18IN5O2S/c1-25-16-20-14(18-6-10-3-2-4-11(17)5-10)13-15(21-16)22(9-19-13)7-12(24)8-23/h2-5,9,12,23-24H,6-8H2,1H3,(H,18,20,21)/t12-/m0/s1

>  <InChI Key>
AQADPXZMOSNTQN-LBPRGKRZSA-N

