
 CHEMBL1162193

 70 73  0  0  0  0  0  0  0  0999 V2000
   14.6606    8.9975    2.9756 C   0  0  0  0  0
   13.4843    8.4324    3.2500 C   0  0  0  0  0
   13.3748    7.2836    4.0099 N   0  0  0  0  0
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   14.7640    9.8959    2.3833 H   0  0  0  0  0
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   16.5255    6.7999    4.6104 H   0  0  0  0  0
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    5.6900    5.5517    5.5452 H   0  0  0  0  0
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    4.0854    1.7441   -1.3076 H   0  0  0  0  0
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    5.5198    1.2177    1.3530 H   0  0  0  0  0
    3.3047    0.4649    1.8272 H   0  0  0  0  0
    3.9497   -2.1576    1.4006 H   0  0  0  0  0
    5.1248   -1.8509   -0.6648 H   0  0  0  0  0
    8.0844   -0.3510    0.2460 H   0  0  0  0  0
   10.1830   -1.6213    0.6140 H   0  0  0  0  0
    7.8314   -5.0604    1.1260 H   0  0  0  0  0
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    3.2694   -0.5170   -0.8594 H   0  0  0  0  0
    8.7003    7.7980    5.6462 H   0  0  0  0  0
   11.4013    8.7381    6.8473 H   0  0  0  0  0
  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162193

>  <PubChem CID>
44457390

>  <Formula>
C18H25N4O20P3

>  <Molecular Weight>
710.327000

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

>  <InChI Key>
JPNWHMPVXHYIKN-WWMDGMSNSA-N

