
 CHEMBL1784904

 69 71  0  0  0  0  0  0  0  0999 V2000
   10.7619   15.5734   10.2477 C   0  0  0  0  0
   11.0598   14.2769   10.1892 C   0  0  0  0  0
   10.5505   13.4445    9.2114 N   0  0  0  0  0
    9.7241   13.9360    8.2105 C   0  0  0  0  0
    9.1875   13.2430    7.3433 O   0  0  0  0  0
    9.4710   15.2840    8.2477 N   0  0  0  0  0
    9.8465   16.1363    9.2414 C   0  0  0  0  0
    9.4512   17.2925    9.3221 O   0  0  0  0  0
   10.8024   12.0034    9.3066 C   0  0  0  0  0
    9.5780   11.1189    9.6609 C   0  0  0  0  0
    9.9627    9.8169    8.9859 C   0  0  0  0  0
   10.6281   10.3368    7.7074 C   0  0  0  0  0
   11.3837   11.5076    8.0794 O   0  0  0  0  0
   11.4940    9.3126    6.9760 C   0  0  0  0  0
   10.7773    8.1430    6.6200 O   0  0  0  0  0
    9.6241    8.2346    5.5112 P   0  0  0  0  0
    8.5182    9.1842    5.8373 O   0  0  0  0  0
   10.3988    8.7044    4.1943 O   0  0  0  0  0
    9.1302    6.7719    5.1858 O   0  0  0  0  0
   10.0041    5.5417    4.7183 P   0  0  0  0  0
   10.9706    5.0139    5.7247 O   0  0  0  0  0
    8.8773    4.4537    4.3798 O   0  0  0  0  0
   10.5950    5.9076    3.2924 O   0  0  0  0  0
   11.5318    4.9193    2.4769 P   0  0  0  0  0
   10.8783    3.6774    1.9791 O   0  0  0  0  0
   12.0121    5.8534    1.2615 O   0  0  0  0  0
   12.8308    4.7654    3.3641 O   0  0  0  0  0
   14.1582    4.0325    2.9213 P   0  0  0  0  0
   14.0580    2.7280    2.2046 O   0  0  0  0  0
   14.8653    5.1087    1.9641 O   0  0  0  0  0
   15.1533    4.0657    4.1766 O   0  0  0  0  0
   14.7725    3.5235    5.4291 C   0  0  0  0  0
   14.4469    2.0242    5.3846 C   0  0  0  0  0
   15.6584    1.3062    4.7951 C   0  0  0  0  0
   16.9179    1.5936    5.6128 C   0  0  0  0  0
   17.0819    3.0968    5.9312 C   0  0  0  0  0
   15.8470    3.7130    6.3686 O   0  0  0  0  0
   18.1277    3.3089    7.0372 C   0  0  0  0  0
   18.3924    4.6993    7.2254 O   0  0  0  0  0
   16.8505    0.8298    6.8280 O   0  0  0  0  0
   15.4245   -0.0428    4.8253 F   0  0  0  0  0
   13.2522    1.7859    4.6393 O   0  0  0  0  0
   10.8863    9.1149    9.8231 O   0  0  0  0  0
    8.3143   11.5681    9.1627 O   0  0  0  0  0
   11.1323   16.2401   11.0115 H   0  0  0  0  0
   11.7130   13.8321   10.9371 H   0  0  0  0  0
    8.8194   15.6397    7.5664 H   0  0  0  0  0
   11.5793   11.8292   10.0632 H   0  0  0  0  0
    9.4780   11.0311   10.7481 H   0  0  0  0  0
    9.1069    9.1673    8.7775 H   0  0  0  0  0
    9.8596   10.7013    7.0223 H   0  0  0  0  0
   12.3426    9.0140    7.6014 H   0  0  0  0  0
   11.9354    9.7548    6.0758 H   0  0  0  0  0
    9.9188    9.4389    3.7633 H   0  0  0  0  0
    8.9136    3.6959    4.9945 H   0  0  0  0  0
   11.3255    5.9019    0.5679 H   0  0  0  0  0
   14.6467    4.9374    1.0286 H   0  0  0  0  0
   13.9083    4.0849    5.7993 H   0  0  0  0  0
   14.2618    1.6496    6.3985 H   0  0  0  0  0
   15.8085    1.5727    3.7451 H   0  0  0  0  0
   17.8010    1.2329    5.0743 H   0  0  0  0  0
   17.4099    3.6371    5.0342 H   0  0  0  0  0
   19.0727    2.8234    6.7745 H   0  0  0  0  0
   17.7835    2.9155    7.9993 H   0  0  0  0  0
   17.5554    5.0816    7.5550 H   0  0  0  0  0
   16.6684   -0.0928    6.5620 H   0  0  0  0  0
   13.2589    0.8430    4.3790 H   0  0  0  0  0
   10.9842    8.2153    9.4589 H   0  0  0  0  0
    8.4369   11.9162    8.2517 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1784904

>  <PubChem CID>
53262904

>  <Formula>
C15H25FN2O22P4

>  <Molecular Weight>
728.250000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-7.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
23

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

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H25FN2O22P4/c16-8-9(21)5(3-19)36-14(11(8)23)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-6-10(22)12(24)13(35-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1

>  <InChI Key>
IDFAEUCMIWFSPP-SAINOKEESA-N

