
 CHEMBL1162557

 46 46  0  0  0  0  0  0  0  0999 V2000
    3.1126    1.7596    4.1132 C   0  0  0  0  0
    4.3849    1.9707    3.5335 O   0  0  0  0  0
    5.4830    2.6911    4.4463 P   0  0  0  0  0
    5.0060    3.8508    5.2620 O   0  0  0  0  0
    6.0715    1.4639    5.2904 O   0  0  0  0  0
    6.6862    3.0508    3.4724 O   0  0  0  0  0
    6.5793    4.3861    2.6084 P   0  0  0  0  0
    5.4055    4.5126    1.7046 O   0  0  0  0  0
    6.6909    5.5492    3.7029 O   0  0  0  0  0
    8.0254    4.4771    1.8999 O   0  0  0  0  0
    8.1614    5.4631    0.8828 C   0  0  0  0  0
    9.5901    5.5123    0.3472 C   0  0  0  0  0
   10.7134    5.7181    1.3785 C   0  0  0  0  0
   11.9132    5.1931    0.6048 C   0  0  0  0  0
   11.2750    3.9582   -0.0730 C   0  0  0  0  0
    9.8951    4.2870   -0.3560 O   0  0  0  0  0
   11.9438    3.4992   -1.3116 N   0  0  0  0  0
   11.6635    4.1758   -2.4933 C   0  0  0  0  0
   12.1594    3.8112   -3.6765 C   0  0  0  0  0
   13.0252    2.6298   -3.7486 C   0  0  0  0  0
   13.4775    2.2333   -4.8147 O   0  0  0  0  0
   13.2917    2.0266   -2.5517 N   0  0  0  0  0
   12.8089    2.4016   -1.3176 C   0  0  0  0  0
   13.3248    1.5091    0.0027 S   0  0  0  0  0
   12.3455    6.2011   -0.3195 O   0  0  0  0  0
   10.5839    4.9419    2.5698 O   0  0  0  0  0
    1.6652   -0.2822    0.1302 N   0  0  0  0  0
    2.4857    1.2206    3.3987 H   0  0  0  0  0
    2.6409    2.7192    4.3435 H   0  0  0  0  0
    3.2074    1.1642    5.0248 H   0  0  0  0  0
    6.3903    0.7469    4.7123 H   0  0  0  0  0
    5.8951    5.5893    4.2782 H   0  0  0  0  0
    7.8824    6.4388    1.2930 H   0  0  0  0  0
    7.4747    5.2052    0.0694 H   0  0  0  0  0
    9.6425    6.3054   -0.4078 H   0  0  0  0  0
   10.7976    6.7724    1.6589 H   0  0  0  0  0
   12.7627    4.9188    1.2385 H   0  0  0  0  0
   11.2220    3.1399    0.6513 H   0  0  0  0  0
   11.0033    5.0374   -2.4252 H   0  0  0  0  0
   11.9407    4.3336   -4.5976 H   0  0  0  0  0
   13.8901    1.2143   -2.5932 H   0  0  0  0  0
   13.1236    5.8351   -0.7803 H   0  0  0  0  0
    9.6330    4.7829    2.7315 H   0  0  0  0  0
    2.0182   -0.9701   -0.5300 H   0  0  0  0  0
    1.1136    0.3742   -0.4205 H   0  0  0  0  0
    1.0020   -0.7767    0.7254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162557

>  <PubChem CID>
44627490

>  <Formula>
C10H19N3O11P2S

>  <Molecular Weight>
451.280000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=S)O)O.N

>  <Isomeric SMILES>
COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=S)O)O.N

>  <InChI Std. ID>
InChI=1S/C10H16N2O11P2S.H3N/c1-20-24(16,17)23-25(18,19)21-4-5-7(14)8(15)9(22-5)12-3-2-6(13)11-10(12)26;/h2-3,5,7-9,14-15H,4H2,1H3,(H,16,17)(H,18,19)(H,11,13,26);1H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
DZZPHPIQPUJCSV-BKZSBQMKSA-N

