
 CHEMBL468354

 56 57  0  0  0  0  0  0  0  0999 V2000
   -1.2896    2.9300   -3.8872 C   0  0  0  0  0
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    6.3347   -2.8759   -3.4547 N   0  0  0  0  0
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    8.3597   -3.7661   -4.4810 C   0  0  0  0  0
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   11.7692    0.2524   -7.5947 C   0  0  0  0  0
   12.4667    1.1987   -7.9371 O   0  0  0  0  0
   11.2997   -0.6837   -8.4704 N   0  0  0  0  0
   10.4810   -1.7394   -8.1572 C   0  0  0  0  0
   10.1401   -2.5365   -9.0273 O   0  0  0  0  0
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    2.5653    1.1733   -2.6132 O   0  0  0  0  0
    3.1222    1.9487   -3.6600 C   0  0  0  0  0
    4.2853    2.7416   -3.1000 C   0  0  0  0  0
   -1.7536    3.7758   -3.3733 H   0  0  0  0  0
   -2.0794    2.2742   -4.2692 H   0  0  0  0  0
   -0.7382    3.3033   -4.7580 H   0  0  0  0  0
   -0.9416    1.7302   -2.1320 H   0  0  0  0  0
    0.3866    2.8420   -2.5439 H   0  0  0  0  0
    2.2642   -0.5559   -5.0041 H   0  0  0  0  0
    0.9580   -1.6024   -4.4285 H   0  0  0  0  0
    2.4167   -2.6416   -2.8618 H   0  0  0  0  0
    4.5136   -3.8696   -3.0900 H   0  0  0  0  0
    5.0133   -2.6469   -1.8823 H   0  0  0  0  0
    6.6882   -1.9856   -3.8043 H   0  0  0  0  0
    9.0334   -3.5861   -3.6335 H   0  0  0  0  0
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   10.1709   -4.7864   -7.1003 H   0  0  0  0  0
    8.4770   -3.0752   -7.2804 H   0  0  0  0  0
   10.2864   -1.1321   -4.8432 H   0  0  0  0  0
   11.7897    0.7450   -5.4558 H   0  0  0  0  0
   11.5626   -0.5836   -9.4357 H   0  0  0  0  0
   11.6361   -4.9056   -5.5004 H   0  0  0  0  0
    7.1784   -5.8731   -5.5873 H   0  0  0  0  0
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    3.4637    1.3054   -4.4718 H   0  0  0  0  0
    3.9385    3.4293   -2.3202 H   0  0  0  0  0
    4.7767    3.3204   -3.8853 H   0  0  0  0  0
    5.0193    2.0761   -2.6348 H   0  0  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4 29  1  0  0  0
  4  6  1  0  0  0
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  7  8  1  0  0  0
  7 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL468354

>  <PubChem CID>
24949082

>  <Formula>
C16H25N4O10P

>  <Molecular Weight>
464.368000

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

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

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

>  <Isomeric SMILES>
CCOP(=O)(CNC(=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/C16H25N4O10P/c1-3-28-31(27,29-4-2)8-18-10(22)7-17-14(25)13-11(23)12(24)15(30-13)20-6-5-9(21)19-16(20)26/h5-6,11-13,15,23-24H,3-4,7-8H2,1-2H3,(H,17,25)(H,18,22)(H,19,21,26)/t11-,12+,13-,15+/m0/s1

>  <InChI Key>
LDQSHNXCUDCWBF-SFDCQRBFSA-N

