
 CHEMBL1784892

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.2521   -2.0131   -6.1900 C   0  0  0  0  0
    1.3867   -1.3865   -5.2952 C   0  0  0  0  0
    1.4737   -1.6606   -3.9289 C   0  0  0  0  0
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    4.7124   -4.2459    0.7513 N   0  0  0  0  0
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   11.2813  -13.5663   -0.2370 P   0  0  0  0  0
   11.2226  -14.1302   -1.6157 O   0  0  0  0  0
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   11.1412  -14.6323    0.9316 O   0  0  0  0  0
   12.1498  -15.8161    1.2066 P   0  0  0  0  0
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   13.3788  -15.1601    1.9863 O   0  0  0  0  0
   11.4461  -16.6061    2.4079 O   0  0  0  0  0
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    8.0273   -6.2087    2.5121 O   0  0  0  0  0
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    4.0527   -3.8862   -4.0029 H   0  0  0  0  0
    3.8875   -3.3944   -6.4178 H   0  0  0  0  0
    2.8782   -3.8991   -1.8303 H   0  0  0  0  0
    1.5286   -2.7948   -1.5044 H   0  0  0  0  0
    2.9029   -2.7303    0.4570 H   0  0  0  0  0
    7.9516   -3.5501   -1.2169 H   0  0  0  0  0
    6.0715   -1.9237   -1.3152 H   0  0  0  0  0
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    9.6293   -5.6208    1.4052 H   0  0  0  0  0
    9.3062   -8.3104    1.8623 H   0  0  0  0  0
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    7.0868   -6.4413    2.3441 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1784892

>  <PubChem CID>
53308272

>  <Formula>
C16H22N3O15P3

>  <Molecular Weight>
589.279000

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

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC=C(C=C1)CONC2=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)CONC2=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/C16H22N3O15P3/c20-13-11(9-31-36(26,27)34-37(28,29)33-35(23,24)25)32-15(14(13)21)19-7-6-12(17-16(19)22)18-30-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25)/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
BQIJGMRNEJCCQG-NMFUWQPSSA-N

