
 CHEMBL1089560

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.4250    0.2717    2.7481 C   0  0  0  0  0
    6.0707    0.8979    3.1555 S   0  0  0  0  0
    5.7110    2.6374    3.2949 C   0  0  0  0  0
    4.7010    3.1328    2.5431 N   0  0  0  0  0
    4.5704    4.4583    2.7058 C   0  0  0  0  0
    5.3114    5.2767    3.5434 C   0  0  0  0  0
    6.3121    4.6531    4.3004 C   0  0  0  0  0
    6.5082    3.3255    4.1427 N   0  0  0  0  0
    7.1227    5.3405    5.1947 N   0  0  0  0  0
    4.8934    6.5840    3.4477 N   0  0  0  0  0
    3.9064    6.5578    2.5769 C   0  0  0  0  0
    3.6687    5.2928    2.1046 N   0  0  0  0  0
    2.6748    4.9007    1.1280 C   0  0  0  0  0
    1.7219    3.7658    1.5620 C   0  0  0  0  0
    0.4693    4.1336    0.7795 C   0  0  0  0  0
    0.4802    5.6559    0.9452 C   0  0  0  0  0
    1.8577    6.0542    0.7948 O   0  0  0  0  0
   -0.3963    6.4466   -0.0157 C   0  0  0  0  0
   -1.7647    6.1788    0.2449 O   0  0  0  0  0
   -2.8779    6.8614   -0.6805 P   0  0  0  0  0
   -4.2887    6.6533   -0.2521 O   0  0  0  0  0
   -2.4987    8.4169   -0.6616 O   0  0  0  0  0
   -2.5765    6.4253   -2.1807 O   0  0  0  0  0
   -2.6161    4.9039   -2.6770 P   0  0  0  0  0
   -1.5271    4.0900   -2.0293 O   0  0  0  0  0
   -4.2602    4.3133   -2.6046 C   0  0  0  0  0
   -4.1524    3.0395   -3.0756 F   0  0  0  0  0
   -4.5013    4.2060   -1.2726 F   0  0  0  0  0
   -5.7555    4.9000   -3.2947 P   0  0  0  0  0
   -6.1396    6.3353   -3.1080 O   0  0  0  0  0
   -5.7534    4.5598   -4.8713 O   0  0  0  0  0
   -6.9623    3.9346   -2.8344 O   0  0  0  0  0
   -2.2417    5.1215   -4.2358 O   0  0  0  0  0
    0.6669    3.7285   -0.5753 O   0  0  0  0  0
    1.4097    3.7768    2.9608 O   0  0  0  0  0
    4.4591   -0.8206    2.7121 H   0  0  0  0  0
    4.0997    0.6348    1.7694 H   0  0  0  0  0
    3.6984    0.5684    3.5098 H   0  0  0  0  0
    7.9955    4.8613    5.3685 H   0  0  0  0  0
    7.1578    6.3394    5.0212 H   0  0  0  0  0
    3.3336    7.4186    2.2534 H   0  0  0  0  0
    3.2130    4.6269    0.2120 H   0  0  0  0  0
    2.1167    2.7782    1.3003 H   0  0  0  0  0
   -0.4429    3.6745    1.1737 H   0  0  0  0  0
    0.1854    5.9071    1.9731 H   0  0  0  0  0
   -0.1480    6.2177   -1.0569 H   0  0  0  0  0
   -0.2050    7.5167    0.1235 H   0  0  0  0  0
   -3.2226    8.9332   -0.2569 H   0  0  0  0  0
   -6.4678    5.0066   -5.3623 H   0  0  0  0  0
   -7.8450    4.3192   -2.9849 H   0  0  0  0  0
   -1.2867    5.2815   -4.3710 H   0  0  0  0  0
   -0.2058    3.7637   -1.0338 H   0  0  0  0  0
    2.1714    3.3828    3.4273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 33  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
 34 52  1  0  0  0
 35 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089560

>  <PubChem CID>
46886160

>  <Formula>
C12H18F2N5O12P3S

>  <Molecular Weight>
587.277000

>  <IUPAC Name>
[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

>  <XlogP>
-4.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H18F2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
CLQLYUNDQWWPIM-KQYNXXCUSA-N

