
 CHEMBL1162186

 92 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1162186

>  <PubChem CID>
44457361

>  <Formula>
C26H33N5O24P4

>  <Molecular Weight>
923.456000

>  <IUPAC Name>
[(2S,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

>  <XlogP>
-6.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CNC1=CC=CC=C1C(=O)OC2C(C(OC2N3C=CC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O

>  <Isomeric SMILES>
CNC1=CC=CC=C1C(=O)O[C@H]2[C@H]([C@@H](O[C@@H]2N3C=CC(=O)NC3=O)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

>  <InChI Std. ID>
InChI=1S/C26H33N5O24P4/c1-27-13-5-3-2-4-12(13)24(37)52-21-19(35)15(51-23(21)31-9-7-17(33)29-26(31)39)11-49-57(42,43)54-59(46,47)55-58(44,45)53-56(40,41)48-10-14-18(34)20(36)22(50-14)30-8-6-16(32)28-25(30)38/h2-9,14-15,18-23,27,34-36H,10-11H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,28,32,38)(H,29,33,39)/t14-,15+,18-,19+,20-,21+,22-,23+/m1/s1

>  <InChI Key>
GZTTUCCJJYTHHY-ASTUSSDSSA-N

