
 CHEMBL1162071

 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.8909    3.2707    0.7433 C   0  0  0  0  0
   -1.6173    3.3863    1.1250 C   0  0  0  0  0
   -0.9863    4.6114    1.2060 N   0  0  0  0  0
   -1.6585    5.7955    0.9270 C   0  0  0  0  0
   -1.1584    6.9115    1.0516 O   0  0  0  0  0
   -2.9482    5.6580    0.4875 N   0  0  0  0  0
   -3.6336    4.4845    0.3719 C   0  0  0  0  0
   -4.7951    4.4224   -0.0111 O   0  0  0  0  0
    0.3995    4.7343    1.6285 C   0  0  0  0  0
    0.6198    4.8348    3.1477 C   0  0  0  0  0
    2.1173    4.5584    3.2128 C   0  0  0  0  0
    2.2921    3.4824    2.1171 C   0  0  0  0  0
    1.1701    3.5936    1.2107 O   0  0  0  0  0
    3.5940    3.5542    1.3262 C   0  0  0  0  0
    4.6865    3.2235    2.1642 O   0  0  0  0  0
    5.9200    4.2568    2.2327 P   0  0  0  0  0
    6.3485    4.8057    0.9162 O   0  0  0  0  0
    5.3419    5.3429    3.2550 O   0  0  0  0  0
    6.9739    3.4514    3.0965 O   0  0  0  0  0
    8.4619    3.9234    3.3585 P   0  0  0  0  0
    9.3918    3.8885    2.1950 O   0  0  0  0  0
    8.2995    5.3587    4.0438 O   0  0  0  0  0
    8.8936    3.0098    4.6088 O   0  0  0  0  0
   10.2751    2.8677    4.8747 C   0  0  0  0  0
   10.8812    4.1210    5.5448 C   0  0  0  0  0
   10.2724    4.3183    6.9395 C   0  0  0  0  0
   10.4198    3.0444    7.7754 C   0  0  0  0  0
    9.8308    1.8605    6.9904 C   0  0  0  0  0
   10.4760    1.7189    5.7200 O   0  0  0  0  0
    9.9029    0.5631    7.7859 C   0  0  0  0  0
    9.0308   -0.2890    7.8543 O   0  0  0  0  0
   11.0750    0.3769    8.4331 O   0  0  0  0  0
   11.8350    2.9087    8.0266 O   0  0  0  0  0
   10.9613    5.4107    7.5727 O   0  0  0  0  0
   10.6860    5.3319    4.7905 O   0  0  0  0  0
    2.8419    5.7657    2.9333 O   0  0  0  0  0
   -0.0751    3.8351    3.9040 O   0  0  0  0  0
   -3.4085    2.3240    0.6772 H   0  0  0  0  0
   -1.0387    2.5043    1.3821 H   0  0  0  0  0
   -3.4412    6.5036    0.2486 H   0  0  0  0  0
    0.8481    5.6057    1.1332 H   0  0  0  0  0
    0.3338    5.8161    3.5376 H   0  0  0  0  0
    2.4554    4.1784    4.1827 H   0  0  0  0  0
    2.2049    2.4928    2.5825 H   0  0  0  0  0
    3.7143    4.5400    0.8609 H   0  0  0  0  0
    3.5693    2.8337    0.5009 H   0  0  0  0  0
    4.5555    5.7953    2.8805 H   0  0  0  0  0
    9.1980    5.7274    4.2025 H   0  0  0  0  0
   10.7987    2.6626    3.9353 H   0  0  0  0  0
   11.9664    3.9850    5.6332 H   0  0  0  0  0
    9.2196    4.6126    6.8560 H   0  0  0  0  0
    9.9384    3.1624    8.7520 H   0  0  0  0  0
    8.7582    2.0392    6.8363 H   0  0  0  0  0
   10.9735   -0.5187    8.8282 H   0  0  0  0  0
   11.9849    1.9835    8.3191 H   0  0  0  0  0
   11.7521    5.0053    7.9890 H   0  0  0  0  0
   11.0963    6.0265    5.3528 H   0  0  0  0  0
    2.6026    6.3955    3.6457 H   0  0  0  0  0
   -0.0468    3.0004    3.4035 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  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 40  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  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 47  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 48  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 35  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
 35 57  1  0  0  0
 36 58  1  0  0  0
 37 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162071

>  <PubChem CID>
44440209

>  <Formula>
C15H22N2O18P2

>  <Molecular Weight>
580.285000

>  <IUPAC Name>
(2R,3R,4R,5S,6S)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

>  <XlogP>
-6.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7-,8-,9-,10+,11-,12-,14+/m1/s1

>  <InChI Key>
HDYANYHVCAPMJV-TVUPIXCLSA-N

