
 CHEMBL1162174

 84 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1162174

>  <PubChem CID>
44457307

>  <Formula>
C26H31N4O20P3

>  <Molecular Weight>
812.463000

>  <IUPAC Name>
[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2OC3C(OC(C3O2)N4C=CC(=O)NC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=O)NC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=CC(=O)NC6=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H31N4O20P3/c31-16-6-8-29(25(35)27-16)23-20(34)19(33)14(45-23)11-43-51(37,38)49-53(41,42)50-52(39,40)44-12-15-21-22(24(46-15)30-9-7-17(32)28-26(30)36)48-18(47-21)10-13-4-2-1-3-5-13/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,27,31,35)(H,28,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m0/s1

>  <InChI Key>
FIZCPSOYGRAJHH-LAJHJGSGSA-N

