
 CHEMBL1162555

 50 50  0  0  0  0  0  0  0  0999 V2000
   -1.5097    0.9498    1.3967 C   0  0  0  0  0
   -0.6453    1.8141    0.8603 C   0  0  0  0  0
   -1.0287    2.7482   -0.0851 N   0  0  0  0  0
   -2.3385    2.8145   -0.5385 C   0  0  0  0  0
   -2.7275    3.6274   -1.3749 O   0  0  0  0  0
   -3.2155    1.9264    0.0214 N   0  0  0  0  0
   -2.9127    0.9866    0.9626 C   0  0  0  0  0
   -3.7435    0.2131    1.4224 O   0  0  0  0  0
   -0.0576    3.6373   -0.7252 C   0  0  0  0  0
   -0.3643    5.1573   -0.6402 C   0  0  0  0  0
    1.0369    5.7446   -0.5745 C   0  0  0  0  0
    1.7268    4.7112    0.3122 C   0  0  0  0  0
    1.2760    3.4375   -0.1873 O   0  0  0  0  0
    3.2456    4.7725    0.3183 C   0  0  0  0  0
    3.6630    6.0542    0.7420 O   0  0  0  0  0
    5.2227    6.2791    0.9997 P   0  0  0  0  0
    5.8622    5.2690    1.8960 O   0  0  0  0  0
    5.8449    6.2513   -0.4756 O   0  0  0  0  0
    5.3827    7.7847    1.4675 O   0  0  0  0  0
    4.7880    8.2672    2.8593 P   0  0  0  0  0
    3.3426    8.0001    3.1102 O   0  0  0  0  0
    5.7419    7.5867    3.9498 O   0  0  0  0  0
    5.2113    9.8163    2.9553 O   0  0  0  0  0
    4.7987   10.5184    4.1190 C   0  0  0  0  0
    5.4473   11.8939    4.1508 C   0  0  0  0  0
    6.8720   11.8015    4.4969 C   0  0  0  0  0
    7.9936   11.7476    4.7879 N   0  0  0  0  0
    1.6044    5.8063   -1.8886 O   0  0  0  0  0
   -1.0776    5.5161    0.5500 O   0  0  0  0  0
    1.7262   -0.6585    3.5338 N   0  0  0  0  0
   -1.2229    0.2113    2.1338 H   0  0  0  0  0
    0.3976    1.7899    1.1645 H   0  0  0  0  0
   -4.1719    1.9659   -0.2939 H   0  0  0  0  0
    0.0035    3.3448   -1.7814 H   0  0  0  0  0
   -0.9289    5.5125   -1.5081 H   0  0  0  0  0
    1.0664    6.7465   -0.1357 H   0  0  0  0  0
    1.3646    4.8121    1.3444 H   0  0  0  0  0
    3.6587    4.5534   -0.6720 H   0  0  0  0  0
    3.6360    4.0076    0.9999 H   0  0  0  0  0
    6.6994    5.7833   -0.4938 H   0  0  0  0  0
    5.4981    6.6593    4.1379 H   0  0  0  0  0
    5.0486    9.9398    5.0155 H   0  0  0  0  0
    3.7103   10.6325    4.0740 H   0  0  0  0  0
    4.9409   12.5144    4.8986 H   0  0  0  0  0
    5.3400   12.3858    3.1778 H   0  0  0  0  0
    1.9031    4.9165   -2.1469 H   0  0  0  0  0
   -2.0119    5.2920    0.3820 H   0  0  0  0  0
    2.1856   -1.5177    3.2300 H   0  0  0  0  0
    2.4619   -0.0976    3.9642 H   0  0  0  0  0
    1.1136   -0.9368    4.3007 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  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  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 40  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 41  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  3  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162555

>  <PubChem CID>
44627594

>  <Formula>
C12H20N4O12P2

>  <Molecular Weight>
474.256000

>  <IUPAC Name>
azane;[2-cyanoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCC#N)O)O.N

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCC#N)O)O.N

>  <InChI Std. ID>
InChI=1S/C12H17N3O12P2.H3N/c13-3-1-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)15-4-2-8(16)14-12(15)19;/h2,4,7,9-11,17-18H,1,5-6H2,(H,20,21)(H,22,23)(H,14,16,19);1H3/t7-,9-,10-,11-;/m1./s1

>  <InChI Key>
RCYDVSRZDMGZOO-VYFIMUGFSA-N

