
 CHEMBL607771

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.5077   -0.2254   -2.6571 C   0  0  0  0  0
    5.0593    0.8646   -1.6955 C   0  0  0  0  0
    5.2831    2.2571   -2.2862 C   0  0  0  0  0
    4.7927    3.3922   -1.3814 C   0  0  0  0  0
    5.4112    3.4392    0.0204 C   0  0  0  0  0
    6.9305    3.5999    0.0017 C   0  0  0  0  0
    7.5600    3.6163    1.7032 S   0  0  0  0  0
    9.2794    3.8355    1.3077 C   0  0  0  0  0
    9.7109    5.1087    1.2260 N   0  0  0  0  0
   11.0306    5.1643    0.9883 C   0  0  0  0  0
   11.8865    4.0974    0.7825 C   0  0  0  0  0
   11.3152    2.8169    0.8407 C   0  0  0  0  0
    9.9982    2.7037    1.1200 N   0  0  0  0  0
   12.0589    1.6477    0.6730 N   0  0  0  0  0
   13.1787    4.5273    0.5756 N   0  0  0  0  0
   13.1111    5.8397    0.6961 C   0  0  0  0  0
   11.8310    6.2717    0.9308 N   0  0  0  0  0
   11.3853    7.6354    1.1386 C   0  0  0  0  0
   10.9396    7.9558    2.5777 C   0  0  0  0  0
   11.2965    9.4266    2.6647 C   0  0  0  0  0
   12.6325    9.4306    1.9112 C   0  0  0  0  0
   12.4441    8.5540    0.7671 O   0  0  0  0  0
   13.1159   10.8076    1.4786 C   0  0  0  0  0
   12.8222   11.8013    2.4440 O   0  0  0  0  0
   13.6413   11.7949    3.8676 P   0  0  0  0  0
   15.4492   12.4709    3.4772 S   0  0  0  0  0
   12.8071   12.7215    4.7300 O   0  0  0  0  0
   13.6222   10.3355    4.3017 O   0  0  0  0  0
   10.3072   10.2204    1.9945 O   0  0  0  0  0
   11.6575    7.1916    3.5645 O   0  0  0  0  0
    5.3572   -1.2118   -2.2068 H   0  0  0  0  0
    6.5708   -0.1213   -2.8972 H   0  0  0  0  0
    4.9377   -0.1857   -3.5896 H   0  0  0  0  0
    5.6183    0.7510   -0.7606 H   0  0  0  0  0
    3.9977    0.7255   -1.4608 H   0  0  0  0  0
    4.7503    2.3305   -3.2427 H   0  0  0  0  0
    6.3451    2.3963   -2.5183 H   0  0  0  0  0
    3.7035    3.3137   -1.2745 H   0  0  0  0  0
    4.9844    4.3470   -1.8869 H   0  0  0  0  0
    5.1263    2.5370    0.5749 H   0  0  0  0  0
    4.9611    4.2857    0.5560 H   0  0  0  0  0
    7.2032    4.5346   -0.5004 H   0  0  0  0  0
    7.4039    2.7704   -0.5317 H   0  0  0  0  0
   11.6337    0.8880    1.1920 H   0  0  0  0  0
   13.0450    1.8208    0.8475 H   0  0  0  0  0
   13.9486    6.5251    0.6312 H   0  0  0  0  0
   10.5689    7.8194    0.4287 H   0  0  0  0  0
    9.8705    7.7584    2.7094 H   0  0  0  0  0
   11.3595    9.7731    3.6982 H   0  0  0  0  0
   13.4112    8.9373    2.5024 H   0  0  0  0  0
   12.6168   11.1008    0.5483 H   0  0  0  0  0
   14.1851   10.7860    1.2452 H   0  0  0  0  0
   10.5948   11.1402    2.1966 H   0  0  0  0  0
   12.2025    7.8145    4.0950 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  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 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  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 53  1  0  0  0
 30 54  1  0  0  0
M  CHG  2  27  -1  28  -1
M  END

>  <Chemical Name>
CHEMBL607771

>  <PubChem CID>
91930362

>  <Formula>
C16H24N5O6PS2-2

>  <Molecular Weight>
477.491000

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

>  <XlogP>
1.200

>  <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

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

>  <InChI Std. ID>
InChI=1S/C16H26N5O6PS2/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)/p-2/t9-,11-,12-,15?/m1/s1

>  <InChI Key>
DPAGUSSBIWVODX-FJFSNTMWSA-L

