
 CHEMBL1162157

 90 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1162157

>  <PubChem CID>
44457247

>  <Formula>
C27H32N4O23P4

>  <Molecular Weight>
904.453000

>  <IUPAC Name>
[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-[(E)-2-phenylethenyl]-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]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1=CC=C(C=C1)C=CC2OC3C(OC(C3O2)N4C=CC(=O)NC4=O)COP(=O)(O)OP(=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)/C=C/C2O[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)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/C27H32N4O23P4/c32-17-8-10-30(26(36)28-17)24-21(35)20(34)15(48-24)12-46-55(38,39)52-57(42,43)54-58(44,45)53-56(40,41)47-13-16-22-23(25(49-16)31-11-9-18(33)29-27(31)37)51-19(50-22)7-6-14-4-2-1-3-5-14/h1-11,15-16,19-25,34-35H,12-13H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,28,32,36)(H,29,33,37)/b7-6+/t15-,16+,19?,20-,21-,22+,23+,24-,25+/m0/s1

>  <InChI Key>
DONCKZVPIFVLNP-IKEXYPAYSA-N

