
 CHEMBL1162203

 90 94  0  0  0  0  0  0  0  0999 V2000
   -3.8585   15.2355    5.8642 C   0  0  0  0  0
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  -12.7258    9.4583   -0.7348 H   0  0  0  0  0
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  -14.9502   10.4294    1.7119 H   0  0  0  0  0
  -12.3051   13.4880    1.9630 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162203

>  <PubChem CID>
44457439

>  <Formula>
C25H31FN6O23P4

>  <Molecular Weight>
926.435000

>  <IUPAC Name>
[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-[4-[(4-fluorophenyl)carbamoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-7.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)NC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)F

>  <InChI Std. ID>
InChI=1S/C25H31FN6O23P4/c26-11-1-3-12(4-2-11)27-23(38)28-15-5-7-31(24(39)29-15)21-19(36)17(34)13(51-21)9-49-56(41,42)53-58(45,46)55-59(47,48)54-57(43,44)50-10-14-18(35)20(37)22(52-14)32-8-6-16(33)30-25(32)40/h1-8,13-14,17-22,34-37H,9-10H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,30,33,40)(H2,27,28,29,38,39)/t13-,14+,17-,18+,19-,20+,21-,22+/m1/s1

>  <InChI Key>
BOVGYNHHSAMXND-JNLDUZMVSA-N

