
 CHEMBL1162553

 52 52  0  0  0  0  0  0  0  0999 V2000
    6.1978    1.7349   -5.5967 C   0  0  0  0  0
    7.2676    2.6854   -5.0776 C   0  0  0  0  0
    8.0910    2.0740   -3.9502 C   0  0  0  0  0
    7.2399    1.7399   -2.8681 O   0  0  0  0  0
    7.8807    1.2269   -1.4961 P   0  0  0  0  0
    6.9167    0.7684   -0.4528 O   0  0  0  0  0
    8.8005   -0.0017   -1.9678 O   0  0  0  0  0
    8.9429    2.3001   -1.0087 O   0  0  0  0  0
    8.5326    3.7617   -0.5539 P   0  0  0  0  0
    7.8027    4.5836   -1.5614 O   0  0  0  0  0
    7.7622    3.5427    0.8294 O   0  0  0  0  0
    9.9112    4.4198   -0.0373 O   0  0  0  0  0
    9.8229    5.7952    0.3270 C   0  0  0  0  0
   11.1614    6.3283    0.8196 C   0  0  0  0  0
   11.8196    5.5739    1.9786 C   0  0  0  0  0
   13.2301    6.1347    1.8885 C   0  0  0  0  0
   13.4408    6.1428    0.3548 C   0  0  0  0  0
   12.1331    6.3035   -0.2506 O   0  0  0  0  0
   14.3753    7.1929   -0.1222 N   0  0  0  0  0
   13.8508    8.3797   -0.6215 C   0  0  0  0  0
   14.6080    9.3751   -1.0824 C   0  0  0  0  0
   16.0659    9.2257   -1.0643 C   0  0  0  0  0
   16.8054   10.1093   -1.4801 O   0  0  0  0  0
   16.5253    8.0481   -0.5456 N   0  0  0  0  0
   15.7627    7.0062   -0.0693 C   0  0  0  0  0
   16.5790    5.6684    0.5202 S   0  0  0  0  0
   13.2300    7.4575    2.4503 O   0  0  0  0  0
   11.8539    4.1561    1.7976 O   0  0  0  0  0
   -0.0462    0.7927    0.4541 N   0  0  0  0  0
    5.6581    2.1934   -6.4312 H   0  0  0  0  0
    5.4677    1.4943   -4.8175 H   0  0  0  0  0
    6.6427    0.7999   -5.9516 H   0  0  0  0  0
    6.7759    3.5971   -4.7187 H   0  0  0  0  0
    7.9328    2.9682   -5.9008 H   0  0  0  0  0
    8.8478    2.7912   -3.6178 H   0  0  0  0  0
    8.6007    1.1710   -4.3019 H   0  0  0  0  0
    8.3146   -0.8394   -1.8464 H   0  0  0  0  0
    8.2462    2.9871    1.4673 H   0  0  0  0  0
    9.0667    5.9090    1.1103 H   0  0  0  0  0
    9.5123    6.3629   -0.5566 H   0  0  0  0  0
   11.0252    7.3832    1.0910 H   0  0  0  0  0
   11.3250    5.7904    2.9301 H   0  0  0  0  0
   13.9797    5.5337    2.4104 H   0  0  0  0  0
   13.7958    5.1621    0.0174 H   0  0  0  0  0
   12.7681    8.4859   -0.6366 H   0  0  0  0  0
   14.2006   10.2956   -1.4788 H   0  0  0  0  0
   17.5299    7.9398   -0.5305 H   0  0  0  0  0
   14.0089    7.9176    2.0855 H   0  0  0  0  0
   11.4547    3.9535    0.9270 H   0  0  0  0  0
    0.5827    1.3374   -0.1352 H   0  0  0  0  0
   -0.3404   -0.0021   -0.1115 H   0  0  0  0  0
    0.5356    0.4080    1.1973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 44  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162553

>  <PubChem CID>
44627592

>  <Formula>
C12H23N3O11P2S

>  <Molecular Weight>
479.334000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

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

>  <Isomeric SMILES>
CCCOP(=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/C12H20N2O11P2S.H3N/c1-2-5-22-26(18,19)25-27(20,21)23-6-7-9(16)10(17)11(24-7)14-4-3-8(15)13-12(14)28;/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,18,19)(H,20,21)(H,13,15,28);1H3/t7-,9-,10-,11-;/m1./s1

>  <InChI Key>
XIRYSGIWTQTDST-VYFIMUGFSA-N

