
 CHEMBL1083262

 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1083262

>  <PubChem CID>
46830785

>  <Formula>
C23H31N2O21P3

>  <Molecular Weight>
764.415000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] hydrogen phosphate

>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H31N2O21P3/c26-9-13-16(29)18(31)20(33)22(43-13)44-48(37,38)46-49(39,40)45-47(35,36)41-10-14-17(30)19(32)21(42-14)24-7-6-15(28)25(23(24)34)8-12(27)11-4-2-1-3-5-11/h1-7,13-14,16-22,26,29-33H,8-10H2,(H,35,36)(H,37,38)(H,39,40)/t13-,14-,16-,17-,18+,19-,20-,21-,22-/m1/s1

>  <InChI Key>
FYHRJYWTXNJXQF-QHYJAAMBSA-N

