
 CHEMBL1767413

 55 57  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1767413

>  <PubChem CID>
52952283

>  <Formula>
C17H22N2O11P2S

>  <Molecular Weight>
524.374000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC=C(C=C1)CCSC2=NC(=O)C=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCSC2=NC(=O)C=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H22N2O11P2S/c20-13-6-8-19(17(18-13)33-9-7-11-4-2-1-3-5-11)16-15(22)14(21)12(29-16)10-28-32(26,27)30-31(23,24)25/h1-6,8,12,14-16,21-22H,7,9-10H2,(H,26,27)(H2,23,24,25)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
FQUNDQXKPMUPEE-DTZQCDIJSA-N

