
 CID 11954340

 69 67  0  0  0  0  0  0  0  0999 V2000
    4.4555    4.6292   -2.7308 C   0  0  0  0  0
    3.3765    3.2377   -3.2686 S   0  0  0  0  0
    1.8196    3.6714   -2.4356 C   0  0  0  0  0
    1.7346    3.5965   -0.8923 C   0  0  0  0  0
    1.8510    2.1640   -0.1499 N   0  0  0  0  0
    3.1435    1.6291   -0.5552 C   0  0  0  0  0
    3.0220    0.3013   -0.8773 N   0  0  0  0  0
    4.2291   -0.3356   -1.1769 C   0  0  0  0  0
    5.4341    0.1729   -1.1210 N   0  0  0  0  0
    5.4633    1.4027   -0.5981 C   0  0  0  0  0
    4.3741    2.2086   -0.3505 C   0  0  0  0  0
    4.6764    3.4592    0.0403 N   0  0  0  0  0
    5.9768    3.3624    0.2636 C   0  0  0  0  0
    6.4646    2.1059   -0.0331 N   0  0  0  0  0
    7.7863    1.6544    0.2835 C   0  0  0  0  0
    7.9981    0.1692    0.7257 C   0  0  0  0  0
    8.7147   -0.4044   -0.4880 C   0  0  0  0  0
    9.4735    0.7844   -1.0525 C   0  0  0  0  0
    8.5367    1.8581   -0.9386 O   0  0  0  0  0
   10.7953    1.1305   -0.3520 C   0  0  0  0  0
   10.6291    1.0985    1.0453 O   0  0  0  0  0
   10.7156    2.4825    1.9133 P   0  0  0  0  0
   12.1430    2.5480    2.3444 O   0  0  0  0  0
   10.0914    3.5512    1.0015 O   0  0  0  0  0
    9.6227    2.0270    3.0178 O   0  0  0  0  0
    9.1238    2.5232    4.4650 P   0  0  0  0  0
    9.8878    3.7548    4.8686 O   0  0  0  0  0
    7.1921    3.0404    4.2046 C   0  0  0  0  0
    5.4476    1.9406    3.5930 P   0  0  0  0  0
    5.7882    0.9768    2.4419 O   0  0  0  0  0
    4.8367    1.1365    4.7627 O   0  0  0  0  0
    4.3275    2.8723    3.0293 O   0  0  0  0  0
    6.6645    3.6733    5.8883 Cl  0  0  0  0  0
    7.2063    4.5349    3.1460 Cl  0  0  0  0  0
    9.1787    1.3161    5.3848 O   0  0  0  0  0
    9.4985   -1.5605   -0.2257 O   0  0  0  0  0
    6.8394   -0.6158    1.0632 O   0  0  0  0  0
    3.9612   -2.0712   -1.4627 S   0  0  0  0  0
    5.4351   -2.7452   -0.5608 C   0  0  0  0  0
    5.7979   -4.1502   -1.0139 C   0  0  0  0  0
    6.5784   -4.8728    0.0668 C   0  0  0  0  0
    7.2468   -5.9229   -0.4607 F   0  0  0  0  0
    5.6968   -5.3689    0.9784 F   0  0  0  0  0
    7.4454   -4.0843    0.7083 F   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
    4.6573    5.2950   -3.5849 H   0  0  0  0  0
    5.4132    4.2475   -2.3861 H   0  0  0  0  0
    3.9951    5.2254   -1.9324 H   0  0  0  0  0
    1.0688    2.9882   -2.8529 H   0  0  0  0  0
    1.5528    4.6753   -2.7633 H   0  0  0  0  0
    0.7276    3.9256   -0.6274 H   0  0  0  0  0
    2.4138    4.3154   -0.4182 H   0  0  0  0  0
    2.2697    2.6726    0.7529 H   0  0  0  0  0
    6.6108    4.1505    0.6661 H   0  0  0  0  0
    8.1509    2.3124    1.0708 H   0  0  0  0  0
    8.6304    0.1103    1.6183 H   0  0  0  0  0
    7.9580   -0.7130   -1.2235 H   0  0  0  0  0
    9.6772    0.6383   -2.1160 H   0  0  0  0  0
   11.1756    2.1068   -0.6930 H   0  0  0  0  0
   11.5484    0.3745   -0.6150 H   0  0  0  0  0
    9.9936   -1.3619    0.5964 H   0  0  0  0  0
    6.4575   -0.0733    1.8347 H   0  0  0  0  0
    5.1978   -2.7100    0.5061 H   0  0  0  0  0
    6.3027   -2.1192   -0.7569 H   0  0  0  0  0
    6.3894   -4.1011   -1.9325 H   0  0  0  0  0
    4.9028   -4.7411   -1.2369 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 56  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 57  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 20 63  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 64  1  0  0  0
 37 65  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 40 41  1  0  0  0
 40 68  1  0  0  0
 40 69  1  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  CHG  8  24  -1  31  -1  32  -1  35  -1  45   1  46   1  47   1  48   1
M  END

>  <Chemical Name>
CID 11954340

>  <PubChem CID>
11954340

>  <Formula>
C17H21Cl2F3N5Na4O12P3S2

>  <Molecular Weight>
864.274000

>  <IUPAC Name>
tetrasodium;[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>
-10000

>  <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.[Na+].[Na+].[Na+].[Na+]

>  <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.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/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);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1

>  <InChI Key>
COWWROCHWNGJHQ-OPKBHZIBSA-J

