
 CHEMBL3261361

 63 65  0  0  0  0  0  0  0  0999 V2000
   -0.1304   -1.2963   -1.8945 C   0  0  0  0  0
   -0.5131   -1.4625   -0.5651 C   0  0  0  0  0
    0.0412   -2.4929    0.1942 C   0  0  0  0  0
    0.9898   -3.3503   -0.3649 C   0  0  0  0  0
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    1.4932   -4.2922    0.4889 O   0  0  0  0  0
    2.8275   -4.7370    0.2415 C   0  0  0  0  0
    3.8628   -3.6348    0.4633 C   0  0  0  0  0
    5.1609   -4.1964    0.2774 O   0  0  0  0  0
    6.0666   -3.1335    0.1117 N   0  0  0  0  0
    7.3333   -3.6100   -0.1631 C   0  0  0  0  0
    8.3237   -3.0788    0.4904 N   0  0  0  0  0
    9.5834   -3.6070    0.3577 C   0  0  0  0  0
   10.5346   -3.1039    0.9521 O   0  0  0  0  0
    9.7393   -4.7842   -0.3741 N   0  0  0  0  0
    8.7225   -5.2571   -1.1734 C   0  0  0  0  0
    7.5167   -4.6995   -1.1470 C   0  0  0  0  0
   11.0350   -5.4594   -0.3088 C   0  0  0  0  0
   11.5568   -5.7558    1.1292 C   0  0  0  0  0
   12.2301   -7.1041    0.9429 C   0  0  0  0  0
   11.2516   -7.7640   -0.0254 C   0  0  0  0  0
   10.9610   -6.7383   -0.9969 O   0  0  0  0  0
   11.7457   -9.0224   -0.7252 C   0  0  0  0  0
   12.9030   -8.7339   -1.4939 O   0  0  0  0  0
   13.4439   -9.8815   -2.4687 P   0  0  0  0  0
   13.6866  -11.1960   -1.8019 O   0  0  0  0  0
   12.2944  -10.0273   -3.5703 O   0  0  0  0  0
   14.6796   -9.2796   -3.2508 O   0  0  0  0  0
   14.7328   -7.8985   -4.0233 P   0  0  0  0  0
   13.8391   -7.7453   -5.2108 O   0  0  0  0  0
   14.4895   -6.7919   -2.8936 O   0  0  0  0  0
   16.2775   -7.7307   -4.3754 O   0  0  0  0  0
   16.7504   -6.5316   -5.2932 P   0  0  0  0  0
   16.2310   -5.1846   -4.9260 O   0  0  0  0  0
   18.3365   -6.6749   -5.3669 O   0  0  0  0  0
   16.3562   -6.9658   -6.7765 O   0  0  0  0  0
   13.5377   -6.9028    0.4040 O   0  0  0  0  0
   10.5032   -5.9082    2.0949 O   0  0  0  0  0
   -0.5564   -0.4907   -2.4865 H   0  0  0  0  0
   -1.2390   -0.7893   -0.1176 H   0  0  0  0  0
   -0.2541   -2.6179    1.2330 H   0  0  0  0  0
    2.0497   -3.8733   -2.1884 H   0  0  0  0  0
    1.0823   -2.0482   -3.5073 H   0  0  0  0  0
    2.9269   -5.2081   -0.7436 H   0  0  0  0  0
    3.0260   -5.5475    0.9541 H   0  0  0  0  0
    3.7794   -3.2394    1.4824 H   0  0  0  0  0
    3.7045   -2.8038   -0.2331 H   0  0  0  0  0
    6.1117   -2.5238    0.9291 H   0  0  0  0  0
    8.9265   -6.1000   -1.8257 H   0  0  0  0  0
    6.6828   -5.0325   -1.7471 H   0  0  0  0  0
   11.7672   -4.8536   -0.8565 H   0  0  0  0  0
   12.2459   -4.9820    1.4833 H   0  0  0  0  0
   12.3196   -7.6757    1.8718 H   0  0  0  0  0
   10.3096   -8.0006    0.4871 H   0  0  0  0  0
   10.9638   -9.3928   -1.3971 H   0  0  0  0  0
   11.9830   -9.8003    0.0073 H   0  0  0  0  0
   12.0474  -10.9653   -3.6791 H   0  0  0  0  0
   14.3272   -5.9022   -3.2712 H   0  0  0  0  0
   18.6003   -7.4759   -5.8540 H   0  0  0  0  0
   15.4419   -6.6950   -6.9988 H   0  0  0  0  0
   13.5471   -7.2308   -0.5194 H   0  0  0  0  0
   10.2579   -5.0014    2.3651 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
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 28 58  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 59  1  0  0  0
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 34 35  2  0  0  0
 36 60  1  0  0  0
 37 61  1  0  0  0
 38 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261361

>  <PubChem CID>
90656212

>  <Formula>
C17H24N3O16P3

>  <Molecular Weight>
619.305000

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

>  <XlogP>
-3.300

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H24N3O16P3/c21-14-12(10-33-38(27,28)36-39(29,30)35-37(24,25)26)34-16(15(14)22)20-7-6-13(18-17(20)23)19-32-9-8-31-11-4-2-1-3-5-11/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H,29,30)(H,18,19,23)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
AXEDFADFROXMCZ-DTZQCDIJSA-N

