
 CHEMBL2364567

 60 58  0  0  0  0  0  0  0  0999 V2000
    7.8441   -2.7064    3.4006 C   0  0  0  0  0
    6.9539   -1.9849    4.4028 C   0  0  0  0  0
    6.8852   -0.4748    4.1691 C   0  0  0  0  0
    6.3252   -0.0900    2.7988 C   0  0  0  0  0
    6.5015    1.6885    2.4772 S   0  0  0  0  0
    8.2124    1.6952    1.9585 C   0  0  0  0  0
    8.4602    1.9330    0.6665 N   0  0  0  0  0
    9.7710    1.9976    0.3850 C   0  0  0  0  0
   10.8100    1.8383    1.2840 C   0  0  0  0  0
   10.4422    1.5443    2.6071 C   0  0  0  0  0
    9.1306    1.5016    2.9280 N   0  0  0  0  0
   11.3649    1.3330    3.6259 N   0  0  0  0  0
   12.0275    2.0399    0.6699 N   0  0  0  0  0
   11.7309    2.3124   -0.5860 C   0  0  0  0  0
   10.3800    2.2481   -0.8214 N   0  0  0  0  0
    9.7446    2.5535   -2.0828 C   0  0  0  0  0
   10.1705    1.7491   -3.3141 C   0  0  0  0  0
    9.0195    2.0887   -4.2699 C   0  0  0  0  0
    7.8206    2.0857   -3.3122 C   0  0  0  0  0
    8.3632    2.2351   -1.9859 O   0  0  0  0  0
    6.7929    3.1953   -3.4516 C   0  0  0  0  0
    5.9268    3.1492   -2.3229 O   0  0  0  0  0
    4.9402    1.8805   -2.2144 P   0  0  0  0  0
    4.6400    1.3461   -3.6147 O   0  0  0  0  0
    5.2883    0.9383   -1.0856 O   0  0  0  0  0
    3.6767    2.6999   -1.6608 O   0  0  0  0  0
    2.3822    1.9145   -1.3323 P   0  0  0  0  0
    2.4004    0.3709   -1.3709 O   0  0  0  0  0
    1.9100    1.8484    0.1630 O   0  0  0  0  0
    1.1204    2.4853   -2.0882 O   0  0  0  0  0
   -0.1381    1.5702   -2.5073 P   0  0  0  0  0
   -0.2828    0.6369   -1.2393 O   0  0  0  0  0
   -1.3309    2.4483   -2.6073 O   0  0  0  0  0
    0.3567    0.7010   -3.6168 O   0  0  0  0  0
    9.2698    3.3645   -4.8606 O   0  0  0  0  0
   10.1829    0.3354   -3.0549 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
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    8.0292   -3.7332    3.7302 H   0  0  0  0  0
    8.8102   -2.2030    3.2932 H   0  0  0  0  0
    7.3710   -2.7590    2.4154 H   0  0  0  0  0
    7.3563   -2.1540    5.4090 H   0  0  0  0  0
    5.9480   -2.4179    4.3840 H   0  0  0  0  0
    7.8927   -0.0766    4.3161 H   0  0  0  0  0
    6.2609   -0.0287    4.9540 H   0  0  0  0  0
    5.2532   -0.3224    2.7808 H   0  0  0  0  0
    6.7831   -0.6492    1.9787 H   0  0  0  0  0
   10.9654    1.5507    4.5290 H   0  0  0  0  0
   12.2716    1.7331    3.4082 H   0  0  0  0  0
   12.4434    2.5667   -1.3602 H   0  0  0  0  0
    9.8494    3.6340   -2.2438 H   0  0  0  0  0
   11.1532    2.0466   -3.6907 H   0  0  0  0  0
    8.8972    1.3523   -5.0708 H   0  0  0  0  0
    7.3450    1.0994   -3.3225 H   0  0  0  0  0
    6.2257    3.1294   -4.3867 H   0  0  0  0  0
    7.2707    4.1794   -3.4181 H   0  0  0  0  0
    8.6268    3.4782   -5.5859 H   0  0  0  0  0
    9.3924    0.1326   -2.5124 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
M  CHG  8  25  -1  29  -1  33  -1  34  -1  37   1  38   1  39   1  40   1
M  END

>  <Chemical Name>
CHEMBL2364567

>  <PubChem CID>
71717785

>  <Formula>
C14H20N5Na4O13P3S

>  <Molecular Weight>
683.276000

>  <IUPAC Name>
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-2-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CCCCSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C14H24N5O13P3S.4Na/c1-2-3-4-36-14-17-11(15)8-12(18-14)19(6-16-8)13-10(21)9(20)7(30-13)5-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24);;;;/q;4*+1/p-4/t7-,9-,10-,13-;;;;/m1..../s1

>  <InChI Key>
DXBWVBZSZZNVDF-IGEILXOQSA-J

