
 CHEMBL42028

 44 46  0  0  0  0  0  0  0  0999 V2000
   -1.1534    1.2293    3.0587 C   0  0  0  0  0
   -1.4025    1.2138    1.6319 N   0  0  0  0  0
   -0.5752    2.0054    0.8351 C   0  0  0  0  0
   -0.3762    1.5647   -0.4345 N   0  0  0  0  0
    0.4008    2.2840   -1.2752 C   0  0  0  0  0
    1.0562    3.4304   -1.0032 N   0  0  0  0  0
    0.8378    3.8274    0.2578 C   0  0  0  0  0
    0.0566    3.2054    1.2179 C   0  0  0  0  0
    0.0825    3.9291    2.3946 N   0  0  0  0  0
    0.8587    4.9626    2.1499 C   0  0  0  0  0
    1.3473    4.9349    0.8738 N   0  0  0  0  0
    2.2584    5.8720    0.2602 C   0  0  0  0  0
    1.5774    6.9764   -0.5338 C   0  0  0  0  0
    2.6050    8.0835   -0.4362 C   0  0  0  0  0
    2.9765    7.9542    1.0439 C   0  0  0  0  0
    3.0452    6.5208    1.2921 O   0  0  0  0  0
    4.2844    8.6227    1.4590 C   0  0  0  0  0
    4.4409    8.5601    2.8747 O   0  0  0  0  0
    5.1196    7.2520    3.5040 P   0  0  0  0  0
    6.2922    6.6733    2.7935 O   0  0  0  0  0
    5.3973    7.6569    5.0216 O   0  0  0  0  0
    3.8984    6.2411    3.6849 O   0  0  0  0  0
    3.7416    7.7872   -1.2365 O   0  0  0  0  0
    3.6648    7.9513   -2.8260 P   0  0  0  0  0
    2.7065    7.0800   -3.5536 O   0  0  0  0  0
    3.4617    9.5133   -3.0620 O   0  0  0  0  0
    5.1818    7.7460   -3.2688 O   0  0  0  0  0
    0.6215    1.5258   -3.2206 I   0  0  0  0  0
   -1.7684    0.4603    3.5369 H   0  0  0  0  0
   -1.4366    2.1869    3.5063 H   0  0  0  0  0
   -0.1058    1.0074    3.2900 H   0  0  0  0  0
   -1.4678    0.2936    1.2077 H   0  0  0  0  0
    1.1015    5.7429    2.8614 H   0  0  0  0  0
    2.9623    5.3055   -0.3612 H   0  0  0  0  0
    0.6434    7.2915   -0.0508 H   0  0  0  0  0
    1.3340    6.6521   -1.5465 H   0  0  0  0  0
    2.2147    9.0749   -0.6841 H   0  0  0  0  0
    2.1597    8.3260    1.6768 H   0  0  0  0  0
    4.2659    9.6823    1.1852 H   0  0  0  0  0
    5.1508    8.1596    0.9775 H   0  0  0  0  0
    5.8182    6.9216    5.5000 H   0  0  0  0  0
    3.6167    5.9302    2.7992 H   0  0  0  0  0
    3.4434    9.7173   -4.0151 H   0  0  0  0  0
    5.4200    6.8016   -3.3143 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  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42028

>  <PubChem CID>
44289421

>  <Formula>
C11H16IN5O9P2

>  <Molecular Weight>
551.127000

>  <IUPAC Name>
[5-[2-iodo-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)I

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)I

>  <InChI Std. ID>
InChI=1S/C11H16IN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)

>  <InChI Key>
JFQFIUWCEZBDNH-UHFFFAOYSA-N

