
 CHEMBL1097279

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.1770    0.1184   -0.2015 C   0  0  0  0  0
    2.9529   -0.1257   -0.3909 S   0  0  0  0  0
    3.4982    1.6042   -0.1426 C   0  0  0  0  0
    5.0218    1.7269   -0.2335 C   0  0  0  0  0
    5.4142    3.1322   -0.2015 N   0  0  0  0  0
    6.8051    3.3487   -0.2296 C   0  0  0  0  0
    7.6498    2.3416   -0.5670 N   0  0  0  0  0
    8.9857    2.5643   -0.5686 C   0  0  0  0  0
    9.6058    3.7315   -0.3350 N   0  0  0  0  0
    8.7482    4.7016    0.0153 C   0  0  0  0  0
    7.3704    4.5953    0.1041 C   0  0  0  0  0
    6.8036    5.7878    0.5108 N   0  0  0  0  0
    7.8329    6.5958    0.6741 C   0  0  0  0  0
    9.0302    5.9953    0.3634 N   0  0  0  0  0
   10.3444    6.6153    0.3763 C   0  0  0  0  0
   10.8595    6.9860   -1.0177 C   0  0  0  0  0
   12.0094    7.9185   -0.6422 C   0  0  0  0  0
   11.4161    8.6656    0.5746 C   0  0  0  0  0
   10.2602    7.9028    1.0387 O   0  0  0  0  0
   12.2956    9.0808    1.7405 C   0  0  0  0  0
   13.5495    9.5275    1.2799 O   0  0  0  0  0
   14.6880    9.7753    2.4150 P   0  0  0  0  0
   15.8252   10.4946    1.6981 O   0  0  0  0  0
   14.0376   10.5159    3.5628 O   0  0  0  0  0
   15.1611    8.2859    2.7822 O   0  0  0  0  0
   14.4475    6.8607    3.1180 P   0  0  0  0  0
   13.6901    6.4647    1.8416 O   0  0  0  0  0
   15.9998    5.7836    3.4204 C   0  0  0  0  0
   16.0756    3.7807    3.9424 P   0  0  0  0  0
   17.5759    3.4207    3.9301 O   0  0  0  0  0
   15.4759    3.6561    5.3459 O   0  0  0  0  0
   15.2950    3.0097    2.8699 O   0  0  0  0  0
   17.0023    5.8585    1.8525 Cl  0  0  0  0  0
   17.0228    6.6233    4.7175 Cl  0  0  0  0  0
   13.6037    7.0709    4.3707 O   0  0  0  0  0
   13.1752    7.1354   -0.5031 O   0  0  0  0  0
    9.8653    7.7234   -1.7776 O   0  0  0  0  0
    9.9720    1.1158   -0.9045 S   0  0  0  0  0
   11.6446    1.8436   -0.8775 C   0  0  0  0  0
   12.7590    0.8521   -1.2012 C   0  0  0  0  0
   12.5880    0.1321   -2.5164 C   0  0  0  0  0
   13.7825   -0.3143   -2.9870 F   0  0  0  0  0
   11.7957   -0.9634   -2.4019 F   0  0  0  0  0
   12.0591    0.9152   -3.4842 F   0  0  0  0  0
    0.6669   -0.8409   -0.3333 H   0  0  0  0  0
    0.8004    0.8161   -0.9551 H   0  0  0  0  0
    0.9488    0.4964    0.7994 H   0  0  0  0  0
    3.1581    1.9437    0.8416 H   0  0  0  0  0
    3.0222    2.2332   -0.9013 H   0  0  0  0  0
    5.3599    1.2798   -1.1785 H   0  0  0  0  0
    5.4856    1.1774    0.5975 H   0  0  0  0  0
    5.0203    3.7195    0.5297 H   0  0  0  0  0
    7.7820    7.6243    1.0105 H   0  0  0  0  0
   11.0264    5.9674    0.9379 H   0  0  0  0  0
   11.1619    6.1147   -1.6074 H   0  0  0  0  0
   12.2161    8.6407   -1.4392 H   0  0  0  0  0
   10.9773    9.5903    0.1768 H   0  0  0  0  0
   12.3633    8.2879    2.4804 H   0  0  0  0  0
   11.8018    9.9076    2.2654 H   0  0  0  0  0
   13.3845    6.9542    0.4637 H   0  0  0  0  0
    9.5317    8.4162   -1.1750 H   0  0  0  0  0
   11.8308    2.2710    0.1143 H   0  0  0  0  0
   11.6788    2.6607   -1.6086 H   0  0  0  0  0
   12.8488    0.1143   -0.3968 H   0  0  0  0  0
   13.7043    1.4043   -1.2217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 26 35  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 34  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 36 60  1  0  0  0
 37 61  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 62  1  0  0  0
 39 63  1  0  0  0
 40 41  1  0  0  0
 40 64  1  0  0  0
 40 65  1  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  CHG  4  24  -1  31  -1  32  -1  35  -1
M  END

>  <Chemical Name>
CHEMBL1097279

>  <PubChem CID>
44310170

>  <Formula>
C17H21Cl2F3N5O12P3S2-4

>  <Molecular Weight>
772.314000

>  <IUPAC Name>
[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CSCCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O)SCCC(F)(F)F

>  <Isomeric SMILES>
CSCCNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O)SCCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1

>  <InChI Key>
PAEBIVWUMLRPSK-IDTAVKCVSA-J

