
 CHEMBL607771

 56 56  0  0  0  0  0  0  0  0999 V2000
   17.3060   -1.6137    3.5111 C   0  0  0  0  0
   15.8585   -1.3825    3.9116 C   0  0  0  0  0
   15.2011   -0.2038    3.1914 C   0  0  0  0  0
   15.8286    1.1484    3.5293 C   0  0  0  0  0
   15.2186    2.3419    2.7828 C   0  0  0  0  0
   13.7309    2.5997    3.0543 C   0  0  0  0  0
   12.5989    1.6562    1.9747 S   0  0  0  0  0
   13.0514    2.3908    0.4165 C   0  0  0  0  0
   13.0616    3.7318    0.3767 N   0  0  0  0  0
   13.5026    4.2005   -0.7979 C   0  0  0  0  0
   13.9804    3.4508   -1.8544 C   0  0  0  0  0
   13.9240    2.0564   -1.7099 C   0  0  0  0  0
   13.4721    1.5380   -0.5444 N   0  0  0  0  0
   14.3576    1.1718   -2.6928 N   0  0  0  0  0
   14.4687    4.2691   -2.8517 N   0  0  0  0  0
   14.2106    5.4916   -2.4297 C   0  0  0  0  0
   13.5585    5.5042   -1.2217 N   0  0  0  0  0
   13.0548    6.6617   -0.4946 C   0  0  0  0  0
   12.4983    7.8340   -1.2933 C   0  0  0  0  0
   11.1523    7.2987   -1.7729 C   0  0  0  0  0
   10.7522    6.3163   -0.6536 C   0  0  0  0  0
   11.8878    6.2884    0.2774 O   0  0  0  0  0
    9.4621    6.6146    0.1120 C   0  0  0  0  0
    8.3003    6.7684   -0.6905 O   0  0  0  0  0
    7.8113    5.4791   -1.5748 P   0  0  0  0  0
    5.9724    5.8704   -2.1741 S   0  0  0  0  0
    8.8276    5.4631   -2.7012 O   0  0  0  0  0
    7.8423    4.3017   -0.6156 O   0  0  0  0  0
   10.2716    8.3985   -1.9842 O   0  0  0  0  0
   13.3192    8.3634   -2.3271 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
   17.6678   -2.5524    3.9426 H   0  0  0  0  0
   17.4095   -1.6771    2.4235 H   0  0  0  0  0
   17.9539   -0.8117    3.8763 H   0  0  0  0  0
   15.7972   -1.2368    4.9963 H   0  0  0  0  0
   15.2840   -2.2879    3.6811 H   0  0  0  0  0
   14.1487   -0.2010    3.4919 H   0  0  0  0  0
   15.2327   -0.3703    2.1080 H   0  0  0  0  0
   16.8972    1.1279    3.2852 H   0  0  0  0  0
   15.7579    1.3246    4.6092 H   0  0  0  0  0
   15.4308    2.2535    1.7112 H   0  0  0  0  0
   15.7689    3.2325    3.1153 H   0  0  0  0  0
   13.5157    3.6672    2.9324 H   0  0  0  0  0
   13.4910    2.3558    4.0947 H   0  0  0  0  0
   14.6019    0.2700   -2.3155 H   0  0  0  0  0
   14.9692    1.6058   -3.3751 H   0  0  0  0  0
   14.4649    6.3938   -2.9728 H   0  0  0  0  0
   13.8595    6.9714    0.1828 H   0  0  0  0  0
   12.3187    8.6687   -0.6006 H   0  0  0  0  0
   11.2630    6.7840   -2.7335 H   0  0  0  0  0
   10.6995    5.3074   -1.0758 H   0  0  0  0  0
    9.5901    7.5434    0.6801 H   0  0  0  0  0
    9.2883    5.8392    0.8663 H   0  0  0  0  0
    9.3982    7.9654   -2.1456 H   0  0  0  0  0
   12.7159    8.9226   -2.8575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  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 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  CHG  4  27  -1  28  -1  31   1  32   1
M  END

>  <Chemical Name>
CHEMBL607771

>  <PubChem CID>
46876143

>  <Formula>
C16H24N5Na2O6PS2

>  <Molecular Weight>
523.470000

>  <IUPAC Name>
disodium;(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dioxidophosphinothioyloxymethyl)oxolane-3,4-diol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)([O-])[O-])O)O.[Na+].[Na+]

>  <Isomeric SMILES>
CCCCCCSC1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)COP(=S)([O-])[O-])O)O.[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C16H26N5O6PS2.2Na/c1-2-3-4-5-6-30-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(27-15)7-26-28(24,25)29;;/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)(H2,24,25,29);;/q;2*+1/p-2/t9-,11-,12-,15?;;/m1../s1

>  <InChI Key>
KLZDSYVLTCMEKG-BDXCFMAUSA-L

