
 CHEMBL1162554

 46 46  0  0  0  0  0  0  0  0999 V2000
   10.8104   -0.7929    4.3897 C   0  0  0  0  0
   10.4193   -0.9180    3.0341 O   0  0  0  0  0
   11.4972   -0.4459    1.9405 P   0  0  0  0  0
   12.8518   -1.0585    2.0919 O   0  0  0  0  0
   10.7814   -0.7928    0.5498 O   0  0  0  0  0
   11.4840    1.1412    1.9961 O   0  0  0  0  0
   10.1677    2.0058    1.8502 P   0  0  0  0  0
    9.2387    1.5344    0.7759 O   0  0  0  0  0
    9.4705    1.9330    3.2884 O   0  0  0  0  0
   10.6604    3.5252    1.7516 O   0  0  0  0  0
    9.6644    4.5357    1.7257 C   0  0  0  0  0
   10.3021    5.9249    1.7222 C   0  0  0  0  0
   11.1589    6.2775    2.9338 C   0  0  0  0  0
   12.5515    5.8785    2.4916 C   0  0  0  0  0
   12.5162    6.2494    0.9929 C   0  0  0  0  0
   11.1525    6.0464    0.5570 O   0  0  0  0  0
   12.9582    7.6098    0.6533 N   0  0  0  0  0
   12.1042    8.5303    0.0739 C   0  0  0  0  0
   12.5184    9.7378   -0.3187 C   0  0  0  0  0
   13.9272   10.1003   -0.1297 C   0  0  0  0  0
   14.3522   11.1939   -0.4832 O   0  0  0  0  0
   14.7118    9.1471    0.4456 N   0  0  0  0  0
   14.3086    7.8944    0.8232 C   0  0  0  0  0
   15.1166    7.0897    1.2894 O   0  0  0  0  0
   13.5254    6.5076    3.3217 O   0  0  0  0  0
   10.7644    5.6449    4.1432 O   0  0  0  0  0
    0.7773   -0.5494    0.6225 N   0  0  0  0  0
   10.8664    0.2625    4.6687 H   0  0  0  0  0
   11.7824   -1.2638    4.5580 H   0  0  0  0  0
   10.0638   -1.2839    5.0180 H   0  0  0  0  0
    9.9223   -0.3413    0.4103 H   0  0  0  0  0
    8.5182    1.7387    3.2138 H   0  0  0  0  0
    8.9963    4.4233    2.5860 H   0  0  0  0  0
    9.0783    4.4023    0.8102 H   0  0  0  0  0
    9.4970    6.6623    1.6222 H   0  0  0  0  0
   11.1257    7.3594    3.1124 H   0  0  0  0  0
   12.6873    4.7994    2.6109 H   0  0  0  0  0
   13.1541    5.5579    0.4302 H   0  0  0  0  0
   11.0684    8.2432   -0.0799 H   0  0  0  0  0
   11.8672   10.4643   -0.7885 H   0  0  0  0  0
   15.6871    9.3708    0.5682 H   0  0  0  0  0
   14.3842    6.4497    2.8479 H   0  0  0  0  0
   11.5100    5.7746    4.7640 H   0  0  0  0  0
    1.4552   -0.4288   -0.1284 H   0  0  0  0  0
   -0.1328   -0.3398    0.2147 H   0  0  0  0  0
    0.9625    0.1942    1.2937 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>
CHEMBL1162554

>  <PubChem CID>
44627489

>  <Formula>
C10H19N3O12P2

>  <Molecular Weight>
435.219000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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=O)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=O)O)O.N

>  <InChI Std. ID>
InChI=1S/C10H16N2O12P2.H3N/c1-21-25(17,18)24-26(19,20)22-4-5-7(14)8(15)9(23-5)12-3-2-6(13)11-10(12)16;/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H,19,20)(H,11,13,16);1H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
COWKFHQZCFPQPN-BKZSBQMKSA-N

