
 CHEMBL605786

 50 51  0  0  0  0  0  0  0  0999 V2000
    7.8024    3.9035   -0.2937 C   0  0  0  0  0
    6.5609    3.6993   -1.1493 C   0  0  0  0  0
    5.3576    3.3567   -0.3195 C   0  0  0  0  0
    4.4507    4.2590    0.0781 C   0  0  0  0  0
    3.3310    3.9183    0.8132 N   0  0  0  0  0
    3.0693    2.6024    1.1688 C   0  0  0  0  0
    2.0821    2.2538    1.8099 O   0  0  0  0  0
    4.0021    1.6833    0.7716 N   0  0  0  0  0
    5.1239    1.9361    0.0347 C   0  0  0  0  0
    5.8867    1.0423   -0.3098 O   0  0  0  0  0
    2.3207    4.9129    1.1815 C   0  0  0  0  0
    2.2529    5.2078    2.6956 C   0  0  0  0  0
    1.6101    6.5843    2.6874 C   0  0  0  0  0
    2.3268    7.2256    1.4926 C   0  0  0  0  0
    2.5622    6.1717    0.5282 O   0  0  0  0  0
    1.5729    8.3731    0.8246 C   0  0  0  0  0
    2.3190    8.9469   -0.2468 O   0  0  0  0  0
    3.5343    9.9409    0.0848 P   0  0  0  0  0
    3.2635   10.9247    1.1723 O   0  0  0  0  0
    4.7258    8.9415    0.4658 O   0  0  0  0  0
    3.9566   10.5313   -1.3229 O   0  0  0  0  0
    5.1838   11.4918   -1.5959 P   0  0  0  0  0
    5.2701   12.7647   -0.8208 O   0  0  0  0  0
    6.4664   10.5504   -1.3989 O   0  0  0  0  0
    5.1523   11.7150   -3.1743 O   0  0  0  0  0
    6.2600   12.6669   -3.7964 P   0  0  0  0  0
    7.6536   12.3680   -3.3578 O   0  0  0  0  0
    6.0165   12.5889   -5.3700 O   0  0  0  0  0
    5.7616   14.1421   -3.4566 O   0  0  0  0  0
    0.2035    6.4820    2.4746 O   0  0  0  0  0
    3.5497    5.3205    3.3030 O   0  0  0  0  0
    8.6568    4.1648   -0.9263 H   0  0  0  0  0
    8.0587    2.9965    0.2634 H   0  0  0  0  0
    7.6561    4.7165    0.4258 H   0  0  0  0  0
    6.7474    2.9152   -1.8927 H   0  0  0  0  0
    6.3719    4.6153   -1.7232 H   0  0  0  0  0
    4.5740    5.3084   -0.1811 H   0  0  0  0  0
    3.8231    0.7201    1.0091 H   0  0  0  0  0
    1.3443    4.5582    0.8268 H   0  0  0  0  0
    1.6781    4.4528    3.2395 H   0  0  0  0  0
    1.7834    7.1613    3.6017 H   0  0  0  0  0
    3.3167    7.5582    1.8185 H   0  0  0  0  0
    1.3135    9.1520    1.5487 H   0  0  0  0  0
    0.6436    8.0038    0.3787 H   0  0  0  0  0
    5.4134    9.3851    0.9958 H   0  0  0  0  0
    7.3067   11.0029   -1.6336 H   0  0  0  0  0
    6.6722   13.1067   -5.8696 H   0  0  0  0  0
    5.8767   14.3767   -2.5119 H   0  0  0  0  0
   -0.1916    6.1250    3.2914 H   0  0  0  0  0
    4.1353    4.6941    2.8394 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605786

>  <PubChem CID>
10577679

>  <Formula>
C11H19N2O15P3

>  <Molecular Weight>
512.193000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H19N2O15P3/c1-2-5-3-13(11(17)12-9(5)16)10-8(15)7(14)6(26-10)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8,10,14-15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1

>  <InChI Key>
OUVPELULKJELEV-FDDDBJFASA-N

