
 CHEMBL413841

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.9292    0.2072    6.4013 C   0  0  0  0  0
    4.8665    0.4686    5.2619 C   0  0  0  0  0
    6.0613    1.0344    5.4132 C   0  0  0  0  0
    6.9112    1.2661    4.2285 C   0  0  0  0  0
    8.0002    1.8201    4.3960 O   0  0  0  0  0
    6.4080    0.8788    3.0018 N   0  0  0  0  0
    5.1692    0.2842    2.8624 C   0  0  0  0  0
    4.6925   -0.0853    1.7923 O   0  0  0  0  0
    4.4477    0.1028    4.0112 N   0  0  0  0  0
    7.2055    1.0710    1.8009 C   0  0  0  0  0
    7.5806    2.5276    1.4268 C   0  0  0  0  0
    9.0036    2.3834    0.9074 C   0  0  0  0  0
    9.5303    1.1814    1.7035 C   0  0  0  0  0
    8.4152    0.2869    1.9300 O   0  0  0  0  0
   10.7152    0.4274    1.1004 C   0  0  0  0  0
   10.3665   -0.2034   -0.1209 O   0  0  0  0  0
   11.4738   -1.0529   -0.9034 P   0  0  0  0  0
   11.1122   -1.4517   -2.2937 O   0  0  0  0  0
   12.7409   -0.0654   -0.9362 O   0  0  0  0  0
   11.9488   -2.2189    0.0600 O   0  0  0  0  0
   10.9964   -3.4197    0.4865 P   0  0  0  0  0
   10.5405   -4.3207   -0.6083 O   0  0  0  0  0
   11.9181   -4.2044    1.5411 O   0  0  0  0  0
    9.8860   -2.7593    1.3966 O   0  0  0  0  0
    8.6026   -3.4754    1.9737 P   0  0  0  0  0
    7.6256   -4.0755    1.0368 O   0  0  0  0  0
    9.1862   -4.4725    3.0739 O   0  0  0  0  0
    7.9942   -2.3334    2.9137 O   0  0  0  0  0
    8.9803    2.1591   -0.4981 O   0  0  0  0  0
    7.5460    3.4892    2.4814 O   0  0  0  0  0
    2.9827    0.7359    6.2459 H   0  0  0  0  0
    4.3466    0.5457    7.3559 H   0  0  0  0  0
    3.7196   -0.8636    6.4881 H   0  0  0  0  0
    6.4579    1.3532    6.3690 H   0  0  0  0  0
    3.5453   -0.3400    3.8826 H   0  0  0  0  0
    6.7004    0.6337    0.9321 H   0  0  0  0  0
    6.8914    2.8961    0.6586 H   0  0  0  0  0
    9.6272    3.2646    1.0948 H   0  0  0  0  0
    9.8403    1.5366    2.6938 H   0  0  0  0  0
   11.0434   -0.3465    1.8019 H   0  0  0  0  0
   11.5443    1.1223    0.9363 H   0  0  0  0  0
   12.9355    0.1624   -1.8658 H   0  0  0  0  0
   11.6171   -5.1249    1.6521 H   0  0  0  0  0
    8.4585   -4.8516    3.6046 H   0  0  0  0  0
    7.8004   -1.5246    2.3923 H   0  0  0  0  0
    8.7534    3.0031   -0.9301 H   0  0  0  0  0
    8.0218    3.1188    3.2561 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 35  1  0  0  0
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 10 11  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413841

>  <PubChem CID>
11994009

>  <Formula>
C10H17N2O15P3

>  <Molecular Weight>
498.166000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=CC(=O)N(C(=O)N1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CC1=CC(=O)N(C(=O)N1)[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/C10H17N2O15P3/c1-4-2-6(13)12(10(16)11-4)9-8(15)7(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,16)(H,20,21)(H,22,23)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
AROARRWARGPJJC-ZOQUXTDFSA-N

