
 CHEMBL469244

 59 60  0  0  0  0  0  0  0  0999 V2000
    6.9487   -1.6398    2.9411 C   0  0  0  0  0
    8.0406   -2.2303    2.0729 C   0  0  0  0  0
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    7.2569   -5.5203   -1.3373 N   0  0  0  0  0
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    6.1665   -4.6463   -6.3199 O   0  0  0  0  0
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    4.8261   -0.3963   -6.6156 C   0  0  0  0  0
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    5.8139    2.4479   -4.4436 C   0  0  0  0  0
    4.9406    3.5080   -4.9651 C   0  0  0  0  0
    4.9070    4.6132   -4.4391 O   0  0  0  0  0
    4.1944    3.1771   -6.0584 N   0  0  0  0  0
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    3.4382    1.7566   -7.6449 O   0  0  0  0  0
    6.9471    0.0490   -7.8296 O   0  0  0  0  0
    4.8152   -2.8705   -8.1601 O   0  0  0  0  0
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   11.4158   -3.0984    3.0048 C   0  0  0  0  0
   12.4678   -2.0433    2.7307 C   0  0  0  0  0
    6.7308   -0.6094    2.6467 H   0  0  0  0  0
    7.2416   -1.6539    3.9960 H   0  0  0  0  0
    6.0313   -2.2313    2.8569 H   0  0  0  0  0
    8.9332   -1.5998    2.1216 H   0  0  0  0  0
    7.7010   -2.2874    1.0356 H   0  0  0  0  0
    9.7954   -5.1918   -0.3636 H   0  0  0  0  0
    8.9562   -3.6553   -0.3419 H   0  0  0  0  0
    6.9068   -4.8337    0.5908 H   0  0  0  0  0
    7.7718   -6.3701    0.4724 H   0  0  0  0  0
    7.4323   -6.4021   -1.8033 H   0  0  0  0  0
    5.2919   -5.3075   -3.4585 H   0  0  0  0  0
    7.0052   -5.5133   -3.9302 H   0  0  0  0  0
    5.9601   -2.7626   -3.7749 H   0  0  0  0  0
    7.1827   -1.8113   -5.9792 H   0  0  0  0  0
    6.8375   -2.4827   -8.2982 H   0  0  0  0  0
    5.1724   -0.3771   -8.7961 H   0  0  0  0  0
    3.7747   -0.6124   -6.8459 H   0  0  0  0  0
    6.3882    0.4366   -4.6306 H   0  0  0  0  0
    6.4528    2.6838   -3.6029 H   0  0  0  0  0
    3.5963    3.8942   -6.4384 H   0  0  0  0  0
    6.7330    0.9994   -7.8593 H   0  0  0  0  0
    4.9973   -3.8158   -7.9746 H   0  0  0  0  0
   10.6895   -2.7218    3.7321 H   0  0  0  0  0
   11.8807   -4.0050    3.4040 H   0  0  0  0  0
   13.2017   -2.4109    2.0060 H   0  0  0  0  0
   12.9895   -1.7614    3.6495 H   0  0  0  0  0
   12.0117   -1.1481    2.2944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469244

>  <PubChem CID>
24949229

>  <Formula>
C17H27N4O10P

>  <Molecular Weight>
478.395000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-[2-(2-diethoxyphosphorylethylamino)-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOP(=O)(CCNC(=O)CNC(=O)C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OCC

>  <Isomeric SMILES>
CCOP(=O)(CCNC(=O)CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OCC

>  <InChI Std. ID>
InChI=1S/C17H27N4O10P/c1-3-29-32(28,30-4-2)8-6-18-11(23)9-19-15(26)14-12(24)13(25)16(31-14)21-7-5-10(22)20-17(21)27/h5,7,12-14,16,24-25H,3-4,6,8-9H2,1-2H3,(H,18,23)(H,19,26)(H,20,22,27)/t12-,13+,14-,16+/m0/s1

>  <InChI Key>
HXNIHRMRMDMGRU-KNCOVGOOSA-N

