
 CHEMBL572897

 43 43  0  0  0  0  0  0  0  0999 V2000
   -1.7225   -0.5705   -0.4357 C   0  0  0  0  0
   -1.2049    0.5846   -0.0120 C   0  0  0  0  0
   -0.2649    1.2764   -0.7471 N   0  0  0  0  0
    0.1731    0.8248   -1.9896 C   0  0  0  0  0
    0.9837    1.4222   -2.6947 O   0  0  0  0  0
   -0.3637   -0.3661   -2.4062 N   0  0  0  0  0
   -1.2765   -1.1177   -1.7266 C   0  0  0  0  0
   -1.7142   -2.1821   -2.1467 O   0  0  0  0  0
    0.2594    2.5424   -0.2342 C   0  0  0  0  0
   -0.5635    3.7384   -0.7182 C   0  0  0  0  0
    0.0048    5.0534   -0.1832 C   0  0  0  0  0
   -0.8127    6.2525   -0.6721 C   0  0  0  0  0
   -0.2951    7.5720   -0.1104 C   0  0  0  0  0
    1.0367    7.7801   -0.5421 O   0  0  0  0  0
    1.7619    9.1254   -0.0656 P   0  0  0  0  0
    0.9903   10.3879   -0.2572 O   0  0  0  0  0
    2.0011    8.8547    1.4986 O   0  0  0  0  0
    3.2324    9.0861   -0.6608 O   0  0  0  0  0
    3.5195    9.1105   -2.2241 P   0  0  0  0  0
    3.1989   10.3910   -2.9149 O   0  0  0  0  0
    5.0982    8.8308   -2.2701 O   0  0  0  0  0
    2.8901    7.7838   -2.8123 O   0  0  0  0  0
    2.8569    7.3708   -4.3362 P   0  0  0  0  0
    4.1420    7.2212   -5.0709 O   0  0  0  0  0
    2.0060    6.0159   -4.2908 O   0  0  0  0  0
    1.7784    8.3208   -5.0226 O   0  0  0  0  0
   -2.4576   -1.1343    0.1223 H   0  0  0  0  0
   -1.5124    1.0168    0.9361 H   0  0  0  0  0
   -0.0504   -0.7156   -3.2977 H   0  0  0  0  0
    1.2993    2.6527   -0.5647 H   0  0  0  0  0
    0.2780    2.5042    0.8618 H   0  0  0  0  0
   -1.6050    3.6256   -0.3928 H   0  0  0  0  0
   -0.5775    3.7605   -1.8151 H   0  0  0  0  0
    1.0476    5.1565   -0.5066 H   0  0  0  0  0
    0.0068    5.0331    0.9134 H   0  0  0  0  0
   -1.8630    6.1286   -0.3840 H   0  0  0  0  0
   -0.7694    6.2858   -1.7676 H   0  0  0  0  0
   -0.3276    7.5603    0.9844 H   0  0  0  0  0
   -0.9221    8.3951   -0.4681 H   0  0  0  0  0
    1.8215    9.6679    2.0054 H   0  0  0  0  0
    5.5782    9.6354   -2.5453 H   0  0  0  0  0
    2.5634    5.2465   -4.0680 H   0  0  0  0  0
    1.5219    7.9886   -5.8969 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 29  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572897

>  <PubChem CID>
45481783

>  <Formula>
C9H17N2O12P3

>  <Molecular Weight>
438.158000

>  <IUPAC Name>
[5-(2,4-dioxopyrimidin-1-yl)pentoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)CCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)CCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C9H17N2O12P3/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-21-25(17,18)23-26(19,20)22-24(14,15)16/h4,6H,1-3,5,7H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)

>  <InChI Key>
QNCWJADBBBISGT-UHFFFAOYSA-N

