
 CHEMBL1161885

 49 49  0  0  0  0  0  0  0  0999 V2000
    1.1860    0.4434   -0.2375 C   0  0  0  0  0
    1.0253   -0.8794   -0.2006 C   0  0  0  0  0
   -0.2003   -1.4451    0.0888 N   0  0  0  0  0
   -1.3153   -0.6552    0.3884 C   0  0  0  0  0
   -2.3913   -1.1670    0.6846 O   0  0  0  0  0
   -1.1939    0.7080    0.3052 N   0  0  0  0  0
   -0.0388    1.2005    0.0346 C   0  0  0  0  0
    0.1706    2.9362   -0.0698 S   0  0  0  0  0
   -1.1486    3.4708    1.0663 C   0  0  0  0  0
   -0.9923    2.8639    2.4422 C   0  0  0  0  0
    0.0133    2.3855    2.9426 O   0  0  0  0  0
   -2.1359    2.9296    3.1574 O   0  0  0  0  0
   -0.3815   -2.8955    0.1831 C   0  0  0  0  0
   -1.3579   -3.4793   -0.8641 C   0  0  0  0  0
   -0.8904   -4.9222   -0.9140 C   0  0  0  0  0
    0.6317   -4.7251   -0.8580 C   0  0  0  0  0
    0.8741   -3.5943    0.0103 O   0  0  0  0  0
    1.4713   -5.9178   -0.4036 C   0  0  0  0  0
    1.0963   -6.3478    0.8973 O   0  0  0  0  0
    1.9826   -7.5027    1.5714 P   0  0  0  0  0
    3.4517   -7.2413    1.6626 O   0  0  0  0  0
    1.2443   -7.6832    2.9741 O   0  0  0  0  0
    1.5889   -8.8037    0.7574 O   0  0  0  0  0
    2.3350  -10.1837    0.9890 P   0  0  0  0  0
    2.1002  -10.8769    2.2818 O   0  0  0  0  0
    1.8732  -11.0483   -0.2753 O   0  0  0  0  0
    3.8625   -9.9062    0.6290 O   0  0  0  0  0
   -1.4376   -5.6220    0.2030 O   0  0  0  0  0
   -1.1767   -2.8867   -2.1617 O   0  0  0  0  0
    1.3211   -0.2517   -4.3502 N   0  0  0  0  0
    2.1298    0.9284   -0.4398 H   0  0  0  0  0
    1.8648   -1.5442   -0.3807 H   0  0  0  0  0
   -2.1191    3.1919    0.6446 H   0  0  0  0  0
   -1.1064    4.5594    1.1633 H   0  0  0  0  0
   -1.9208    2.4692    3.9958 H   0  0  0  0  0
   -0.7307   -3.1315    1.1968 H   0  0  0  0  0
   -2.4068   -3.3737   -0.5718 H   0  0  0  0  0
   -1.1926   -5.4436   -1.8277 H   0  0  0  0  0
    0.9857   -4.4217   -1.8525 H   0  0  0  0  0
    2.5287   -5.6312   -0.3835 H   0  0  0  0  0
    1.3432   -6.7521   -1.1018 H   0  0  0  0  0
    0.2726   -7.6875    2.9079 H   0  0  0  0  0
    2.1725  -11.9716   -0.1900 H   0  0  0  0  0
    4.3213   -9.3585    1.3015 H   0  0  0  0  0
   -1.0136   -6.4968    0.2375 H   0  0  0  0  0
   -1.4340   -1.9516   -2.0662 H   0  0  0  0  0
    2.1829   -0.4551   -3.8482 H   0  0  0  0  0
    1.0474    0.6937   -4.0883 H   0  0  0  0  0
    0.6113   -0.8765   -3.9703 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 35  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1161885

>  <PubChem CID>
16082740

>  <Formula>
C11H19N3O13P2S

>  <Molecular Weight>
495.289000

>  <IUPAC Name>
azane;2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CN(C(=O)N=C1SCC(=O)O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O.N

>  <Isomeric SMILES>
C1=CN(C(=O)N=C1SCC(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O.N

>  <InChI Std. ID>
InChI=1S/C11H16N2O13P2S.H3N/c14-7(15)4-29-6-1-2-13(11(18)12-6)10-9(17)8(16)5(25-10)3-24-28(22,23)26-27(19,20)21;/h1-2,5,8-10,16-17H,3-4H2,(H,14,15)(H,22,23)(H2,19,20,21);1H3/t5-,8-,9-,10-;/m1./s1

>  <InChI Key>
DQBWYPIPGKMHGB-UYMOMCKRSA-N

