
 CHEMBL1162180

 90 95  0  0  0  0  0  0  0  0999 V2000
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    3.6158    8.6554   -1.4878 H   0  0  0  0  0
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   -5.6337   -0.5965   -9.9984 H   0  0  0  0  0
  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162180

>  <PubChem CID>
44457334

>  <Formula>
C26H33N5O22P4

>  <Molecular Weight>
891.458000

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

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
C1=CC=C(C=C1)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(=NC6=O)N)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)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=NC6=O)N)O)O

>  <InChI Std. ID>
InChI=1S/C26H33N5O22P4/c27-16-6-8-30(25(35)28-16)23-20(34)19(33)14(47-23)11-45-54(37,38)51-56(41,42)53-57(43,44)52-55(39,40)46-12-15-21-22(24(48-15)31-9-7-17(32)29-26(31)36)50-18(49-21)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,43,44)(H2,27,28,35)(H,29,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m1/s1

>  <InChI Key>
BCPCSWIAXXTKBA-ZVXSRCRZSA-N

