
 CHEMBL1161872

 81 83  0  0  0  0  0  0  0  0999 V2000
    5.0804   -3.6173   -8.6046 C   0  0  0  0  0
    5.9984   -4.0642   -7.4789 C   0  0  0  0  0
    5.0126   -4.8019   -6.1490 S   0  0  0  0  0
    6.2621   -5.2046   -4.9928 C   0  0  0  0  0
    6.4664   -6.4410   -4.7056 N   0  0  0  0  0
    7.3691   -6.7390   -3.7125 C   0  0  0  0  0
    7.6551   -7.8992   -3.4392 O   0  0  0  0  0
    7.9683   -5.6797   -3.0237 N   0  0  0  0  0
    7.7791   -4.3690   -3.4077 C   0  0  0  0  0
    6.9417   -4.0512   -4.3931 C   0  0  0  0  0
    8.8052   -6.0195   -1.8725 C   0  0  0  0  0
   10.2213   -6.5233   -2.2289 C   0  0  0  0  0
   11.0210   -6.0553   -1.0239 C   0  0  0  0  0
   10.3479   -4.7156   -0.7163 C   0  0  0  0  0
    8.9471   -4.8723   -1.0054 O   0  0  0  0  0
   10.5291   -4.2112    0.7099 C   0  0  0  0  0
   11.9080   -4.0454    0.9875 O   0  0  0  0  0
   12.3400   -3.4216    2.4031 P   0  0  0  0  0
   13.8072   -3.1768    2.5172 O   0  0  0  0  0
   11.5242   -2.0434    2.4482 O   0  0  0  0  0
   11.6858   -4.3326    3.5236 O   0  0  0  0  0
   11.8616   -4.0745    5.0780 P   0  0  0  0  0
   13.2488   -3.8756    5.5878 O   0  0  0  0  0
   10.9470   -2.7878    5.3578 O   0  0  0  0  0
   11.0500   -5.2561    5.8094 O   0  0  0  0  0
   11.0220   -5.2004    7.2329 C   0  0  0  0  0
   10.2308   -6.3666    7.8259 C   0  0  0  0  0
   10.2598   -6.3900    9.3589 C   0  0  0  0  0
    8.8712   -6.8604    9.7588 C   0  0  0  0  0
    7.9993   -6.5146    8.5308 C   0  0  0  0  0
    8.8588   -6.2825    7.4045 O   0  0  0  0  0
    7.0177   -7.5464    8.1838 N   0  0  0  0  0
    7.4220   -8.6934    7.5303 C   0  0  0  0  0
    6.5629   -9.6677    7.2435 C   0  0  0  0  0
    5.1824   -9.3921    7.6561 C   0  0  0  0  0
    4.7722   -8.3429    8.2770 N   0  0  0  0  0
    5.6926   -7.3690    8.5938 C   0  0  0  0  0
    5.3633   -6.3844    9.2509 O   0  0  0  0  0
    4.1000  -10.7009    7.2301 S   0  0  0  0  0
    2.4821   -9.9996    7.6444 C   0  0  0  0  0
    1.3996  -11.0147    7.3112 C   0  0  0  0  0
    8.9382   -8.2597   10.0611 O   0  0  0  0  0
   10.5157   -5.0964    9.9112 O   0  0  0  0  0
   10.8580   -6.9841    0.0495 O   0  0  0  0  0
   10.7546   -5.9063   -3.4092 O   0  0  0  0  0
   -1.6327    0.9632   -0.9592 N   0  0  0  0  0
    5.6679   -3.1560   -9.4050 H   0  0  0  0  0
    4.3536   -2.8729   -8.2601 H   0  0  0  0  0
    4.5339   -4.4615   -9.0386 H   0  0  0  0  0
    6.5497   -3.1976   -7.1021 H   0  0  0  0  0
    6.7207   -4.7973   -7.8501 H   0  0  0  0  0
    8.3239   -3.5985   -2.8709 H   0  0  0  0  0
    6.7505   -3.0352   -4.7036 H   0  0  0  0  0
    8.2888   -6.7823   -1.2750 H   0  0  0  0  0
   10.2451   -7.6088   -2.3688 H   0  0  0  0  0
   12.0894   -5.9217   -1.2264 H   0  0  0  0  0
   10.7322   -3.9606   -1.4151 H   0  0  0  0  0
   10.0765   -4.8976    1.4335 H   0  0  0  0  0
   10.0087   -3.2523    0.8158 H   0  0  0  0  0
   12.0810   -1.3311    2.8144 H   0  0  0  0  0
   11.1947   -2.3510    6.1933 H   0  0  0  0  0
   10.5559   -4.2508    7.5165 H   0  0  0  0  0
   12.0520   -5.2215    7.6041 H   0  0  0  0  0
   10.6022   -7.3173    7.4256 H   0  0  0  0  0
   11.0601   -7.0556    9.7030 H   0  0  0  0  0
    8.4936   -6.3561   10.6553 H   0  0  0  0  0
    7.4984   -5.5566    8.7110 H   0  0  0  0  0
    8.4736   -8.7826    7.2741 H   0  0  0  0  0
    6.8460  -10.5857    6.7488 H   0  0  0  0  0
    2.3172   -9.0829    7.0698 H   0  0  0  0  0
    2.4424   -9.7588    8.7112 H   0  0  0  0  0
    1.4013  -11.2718    6.2459 H   0  0  0  0  0
    0.4132  -10.6038    7.5497 H   0  0  0  0  0
    1.5211  -11.9373    7.8900 H   0  0  0  0  0
    8.0269   -8.5403   10.2691 H   0  0  0  0  0
   10.8528   -5.2375   10.8164 H   0  0  0  0  0
   11.7088   -7.4468    0.1577 H   0  0  0  0  0
   10.2258   -6.2478   -4.1540 H   0  0  0  0  0
   -1.2103    1.8701   -1.1518 H   0  0  0  0  0
   -1.9602    1.0045    0.0050 H   0  0  0  0  0
   -0.8684    0.2892   -0.9668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
 10 53  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 60  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
 24 61  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 42  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 67  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 70  1  0  0  0
 40 71  1  0  0  0
 41 72  1  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
 44 77  1  0  0  0
 45 78  1  0  0  0
 46 79  1  0  0  0
 46 80  1  0  0  0
 46 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1161872

>  <PubChem CID>
16082745

>  <Formula>
C22H35N5O15P2S2

>  <Molecular Weight>
735.610000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-(4-ethylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-ethylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCSC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)SCC)O)O)O)O.N

>  <Isomeric SMILES>
CCSC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)SCC)O)O)O)O.N

>  <InChI Std. ID>
InChI=1S/C22H32N4O15P2S2.H3N/c1-3-44-13-5-7-25(21(31)23-13)19-17(29)15(27)11(39-19)9-37-42(33,34)41-43(35,36)38-10-12-16(28)18(30)20(40-12)26-8-6-14(45-4-2)24-22(26)32;/h5-8,11-12,15-20,27-30H,3-4,9-10H2,1-2H3,(H,33,34)(H,35,36);1H3/t11-,12-,15-,16-,17-,18-,19-,20-;/m1./s1

>  <InChI Key>
FOUXJMBNEBWBFF-HGIFBTNHSA-N

