
 CHEMBL1743884

 60 62  0  0  0  0  0  0  0  0999 V2000
   10.1807    1.3807   -2.0369 C   0  0  0  0  0
    9.5340    1.1967   -0.8759 C   0  0  0  0  0
    9.1051   -0.0781   -0.5592 N   0  0  0  0  0
    9.3169   -1.1873   -1.3303 C   0  0  0  0  0
    8.9368   -2.2992   -0.9841 O   0  0  0  0  0
    9.9710   -0.9744   -2.5079 N   0  0  0  0  0
   10.3754    0.2468   -2.9619 C   0  0  0  0  0
   10.8624    0.4187   -4.0724 O   0  0  0  0  0
    9.2417    2.2689    0.1668 C   0  0  0  0  0
   10.0169    3.5882    0.1838 C   0  0  0  0  0
    9.2578    4.4514   -0.8057 C   0  0  0  0  0
    7.8181    3.9430   -0.6674 C   0  0  0  0  0
    7.8572    2.6597    0.0103 O   0  0  0  0  0
    6.8317    4.8694    0.0360 C   0  0  0  0  0
    7.2304    5.1790    1.3668 O   0  0  0  0  0
    6.3290    6.2969    2.0968 P   0  0  0  0  0
    6.1772    7.5613    1.3209 O   0  0  0  0  0
    4.9610    5.4877    2.3079 O   0  0  0  0  0
    6.9171    6.4295    3.5649 O   0  0  0  0  0
    6.2033    7.2785    4.7000 P   0  0  0  0  0
    5.9122    8.7164    4.4373 O   0  0  0  0  0
    4.8907    6.4104    5.0063 O   0  0  0  0  0
    7.0736    7.0032    6.0235 O   0  0  0  0  0
    6.8923    7.8853    7.1232 C   0  0  0  0  0
    5.4983    7.7607    7.7757 C   0  0  0  0  0
    5.3322    6.3353    8.3209 C   0  0  0  0  0
    6.4641    6.0017    9.2948 C   0  0  0  0  0
    7.8389    6.3200    8.6821 C   0  0  0  0  0
    7.8992    7.6496    8.1127 O   0  0  0  0  0
    8.9544    6.2304    9.7309 C   0  0  0  0  0
   10.2175    6.4668    9.1048 O   0  0  0  0  0
    6.2489    6.7612   10.4954 O   0  0  0  0  0
    4.0759    6.2271    9.0133 O   0  0  0  0  0
    4.4161    8.0412    6.8628 O   0  0  0  0  0
    9.4796    5.8274   -0.5266 O   0  0  0  0  0
   11.3969    3.4816   -0.1249 O   0  0  0  0  0
   10.5742    2.3286   -2.3753 H   0  0  0  0  0
    8.6063   -0.2445    0.3090 H   0  0  0  0  0
   10.1028   -1.7663   -3.1132 H   0  0  0  0  0
    9.3455    1.8056    1.1558 H   0  0  0  0  0
    9.9438    4.0333    1.1844 H   0  0  0  0  0
    9.6232    4.2823   -1.8236 H   0  0  0  0  0
    7.4249    3.7430   -1.6729 H   0  0  0  0  0
    5.8528    4.3794    0.0851 H   0  0  0  0  0
    6.7255    5.7966   -0.5396 H   0  0  0  0  0
    5.0816    4.6881    2.8543 H   0  0  0  0  0
    4.2769    6.9502    5.5583 H   0  0  0  0  0
    7.0366    8.9106    6.7652 H   0  0  0  0  0
    5.4025    8.4757    8.6026 H   0  0  0  0  0
    5.3081    5.6070    7.5042 H   0  0  0  0  0
    6.4128    4.9457    9.5871 H   0  0  0  0  0
    8.0622    5.6130    7.8740 H   0  0  0  0  0
    8.9835    5.2396   10.1924 H   0  0  0  0  0
    8.8371    6.9857   10.5137 H   0  0  0  0  0
   10.1170    7.3201    8.6422 H   0  0  0  0  0
    5.3052    6.6183   10.7172 H   0  0  0  0  0
    3.4037    6.6047    8.4129 H   0  0  0  0  0
    4.4692    9.0014    6.6609 H   0  0  0  0  0
    9.0118    6.3610   -1.1938 H   0  0  0  0  0
   11.7469    4.3922   -0.1086 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  2  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  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 46  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 47  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
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 26 33  1  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 52  1  0  0  0
 30 31  1  0  0  0
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 30 54  1  0  0  0
 31 55  1  0  0  0
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 33 57  1  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1743884

>  <PubChem CID>
54584734

>  <Formula>
C15H24N2O17P2

>  <Molecular Weight>
566.302000

>  <IUPAC Name>
[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
17

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

>  <Isomeric SMILES>
C1=C(NC(=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)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O17P2/c18-2-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-3-6-9(21)11(23)13(31-6)4-1-7(19)17-15(25)16-4/h1,5-6,8-14,18,20-24H,2-3H2,(H,26,27)(H,28,29)(H2,16,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13+,14-/m1/s1

>  <InChI Key>
USAZACJQJDHAJH-KDEXOMDGSA-N

