
 CHEMBL239151

 70 73  0  0  0  0  0  0  0  0999 V2000
   -1.6710    4.4020    8.1138 C   0  0  0  0  0
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   14.3974    2.8285   11.5321 N   0  0  0  0  0
   15.5142    2.8219   10.7103 C   0  0  0  0  0
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   12.4035    4.7767   12.3487 O   0  0  0  0  0
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    6.2962    8.6935    4.7442 H   0  0  0  0  0
    8.5927    5.3132    2.9516 H   0  0  0  0  0
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   10.3679    4.8419   10.7907 H   0  0  0  0  0
   11.4250    2.9592   12.4365 H   0  0  0  0  0
   12.7514    1.7652   10.8422 H   0  0  0  0  0
   15.3508    2.9002    9.6387 H   0  0  0  0  0
   17.6372    2.7172   10.5580 H   0  0  0  0  0
   15.9199    2.4456   14.3777 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL239151

>  <PubChem CID>
9875011

>  <Formula>
C18H25N4O20P3

>  <Molecular Weight>
710.327000

>  <IUPAC Name>
bis[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-8.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

>  <InChI Key>
JPNWHMPVXHYIKN-NCOIDOBVSA-N

