
 CHEMBL374384

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.7671    6.3771    9.1178 C   0  0  0  0  0
    3.7906    5.9012    8.4041 C   0  0  0  0  0
    4.7992    5.1441    8.9704 N   0  0  0  0  0
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    5.6054    4.0574   10.8422 O   0  0  0  0  0
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    1.5124    6.6156   11.5963 S   0  0  0  0  0
    5.8907    4.6064    8.1573 C   0  0  0  0  0
    5.6283    3.1796    7.6270 C   0  0  0  0  0
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    6.1443    5.4646    7.0254 O   0  0  0  0  0
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    7.5615    4.2865    3.8325 O   0  0  0  0  0
    6.4831    4.1491    2.6545 P   0  0  0  0  0
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    5.9240    1.0021    2.3769 O   0  0  0  0  0
    7.7217    0.8897    0.6513 O   0  0  0  0  0
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    8.7732   -0.6958   -0.6784 O   0  0  0  0  0
    8.2478   -1.1057   -2.9993 C   0  0  0  0  0
    7.2374   -1.0174   -4.0007 O   0  0  0  0  0
    7.2474   -3.1989   -1.2097 O   0  0  0  0  0
    5.3969   -2.7335    0.7159 O   0  0  0  0  0
    6.9966   -1.2683    2.5444 O   0  0  0  0  0
    7.8012    2.9108    6.6230 O   0  0  0  0  0
    4.2495    2.9427    7.3051 O   0  0  0  0  0
    1.9784    6.9667    8.6651 H   0  0  0  0  0
    3.8522    6.0965    7.3366 H   0  0  0  0  0
    3.7377    5.0821   12.0266 H   0  0  0  0  0
    6.8162    4.6104    8.7471 H   0  0  0  0  0
    5.9470    2.4158    8.3429 H   0  0  0  0  0
    6.0710    2.4538    5.6061 H   0  0  0  0  0
    5.2244    4.6983    5.3867 H   0  0  0  0  0
    8.2150    5.3311    5.4555 H   0  0  0  0  0
    6.9867    6.1493    4.5237 H   0  0  0  0  0
    7.5923    5.6643    1.5643 H   0  0  0  0  0
    6.0014    0.0917    2.7448 H   0  0  0  0  0
    9.2514   -0.3152    1.2702 H   0  0  0  0  0
    7.9804   -2.4584    1.1997 H   0  0  0  0  0
    5.5879   -0.7347    0.3285 H   0  0  0  0  0
    5.7942   -1.9058   -1.8358 H   0  0  0  0  0
    7.1588    0.1524   -1.6552 H   0  0  0  0  0
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    5.2187   -2.5757    1.6631 H   0  0  0  0  0
    7.7569   -1.5003    3.1205 H   0  0  0  0  0
    8.2369    2.7109    5.7710 H   0  0  0  0  0
    3.7464    3.0709    8.1293 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 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
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 10 41  1  0  0  0
 11 12  1  0  0  0
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 14 15  1  0  0  0
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 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374384

>  <PubChem CID>
16220889

>  <Formula>
C15H24N2O16P2S

>  <Molecular Weight>
582.363000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
17

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

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=S)[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/C15H24N2O16P2S/c18-3-5-8(19)10(21)12(23)14(31-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(30-6)17-2-1-7(36)16-15(17)24/h1-2,5-6,8-14,18-23H,3-4H2,(H,25,26)(H,27,28)(H,16,24,36)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

>  <InChI Key>
UZCPXQNAFYGUOP-JZMIEXBBSA-N

