
 CHEMBL444212

 70 72  0  0  0  0  0  0  0  0999 V2000
   12.4255    9.3739    9.8509 C   0  0  0  0  0
   11.1689    8.9542   10.0035 C   0  0  0  0  0
   10.1973    9.1679    9.0439 N   0  0  0  0  0
   10.4936    9.7882    7.8306 C   0  0  0  0  0
    9.7138    9.9762    6.8988 O   0  0  0  0  0
   11.7946   10.2150    7.6966 N   0  0  0  0  0
   12.7832   10.1033    8.6271 C   0  0  0  0  0
   13.9037   10.5782    8.4824 O   0  0  0  0  0
    8.8356    8.7203    9.3137 C   0  0  0  0  0
    7.7683    9.8092    9.5524 C   0  0  0  0  0
    6.5176    9.1126    9.0286 C   0  0  0  0  0
    7.0675    8.2566    7.8797 C   0  0  0  0  0
    8.3917    7.8660    8.2623 O   0  0  0  0  0
    6.2821    6.9838    7.5754 C   0  0  0  0  0
    6.7691    6.3667    6.3908 O   0  0  0  0  0
    7.9066    5.2407    6.4826 P   0  0  0  0  0
    9.1938    5.5569    7.1640 O   0  0  0  0  0
    7.1781    4.0075    7.2083 O   0  0  0  0  0
    8.0788    4.7115    4.9993 O   0  0  0  0  0
    6.9885    3.9934    4.1125 P   0  0  0  0  0
    5.6923    4.6999    3.8973 O   0  0  0  0  0
    7.7754    3.7850    2.7300 O   0  0  0  0  0
    6.8764    2.5045    4.6570 O   0  0  0  0  0
    8.0626    1.5704    5.1259 P   0  0  0  0  0
    8.7918    2.0680    6.3371 O   0  0  0  0  0
    7.3232    0.1992    5.5094 O   0  0  0  0  0
    8.9471    1.1592    3.8780 O   0  0  0  0  0
    8.3904    0.7543    2.4472 P   0  0  0  0  0
    7.1053    1.3999    2.0322 O   0  0  0  0  0
    9.6103    1.1683    1.4938 O   0  0  0  0  0
    8.4522   -0.8492    2.3673 O   0  0  0  0  0
    7.6479   -1.4614    1.3709 C   0  0  0  0  0
    8.1550   -1.2312   -0.0721 C   0  0  0  0  0
    9.4790   -1.9655   -0.2933 C   0  0  0  0  0
    9.3586   -3.4410    0.0915 C   0  0  0  0  0
    8.8006   -3.5754    1.5162 C   0  0  0  0  0
    7.5426   -2.8776    1.6136 O   0  0  0  0  0
    8.5747   -5.0539    1.8790 C   0  0  0  0  0
    8.1515   -5.2129    3.2320 O   0  0  0  0  0
    8.5012   -4.0690   -0.8798 O   0  0  0  0  0
    9.8245   -1.8347   -1.6831 O   0  0  0  0  0
    8.3432    0.1513   -0.4209 O   0  0  0  0  0
    5.9620    8.3281   10.0883 O   0  0  0  0  0
    7.9916   11.0340    8.8570 O   0  0  0  0  0
   13.1997    9.2138   10.5880 H   0  0  0  0  0
   10.8766    8.4162   10.9005 H   0  0  0  0  0
   12.0144   10.6907    6.8371 H   0  0  0  0  0
    8.8469    8.0703   10.1987 H   0  0  0  0  0
    7.7206   10.0496   10.6200 H   0  0  0  0  0
    5.7509    9.8130    8.6818 H   0  0  0  0  0
    7.1707    8.8642    6.9724 H   0  0  0  0  0
    6.3370    6.2691    8.4033 H   0  0  0  0  0
    5.2283    7.2267    7.4031 H   0  0  0  0  0
    7.8835    3.3679    7.4637 H   0  0  0  0  0
    7.1816    3.3753    2.0617 H   0  0  0  0  0
    7.4780   -0.0112    6.4511 H   0  0  0  0  0
    9.2909    1.1390    0.5631 H   0  0  0  0  0
    6.6328   -1.0610    1.4626 H   0  0  0  0  0
    7.4042   -1.6226   -0.7705 H   0  0  0  0  0
   10.2778   -1.4799    0.2788 H   0  0  0  0  0
   10.3348   -3.9292    0.0017 H   0  0  0  0  0
    9.4940   -3.1383    2.2450 H   0  0  0  0  0
    9.4961   -5.6299    1.7466 H   0  0  0  0  0
    7.7942   -5.4997    1.2544 H   0  0  0  0  0
    8.6691   -4.6112    3.7918 H   0  0  0  0  0
    7.5866   -4.0556   -0.5342 H   0  0  0  0  0
    9.4832   -2.6430   -2.1220 H   0  0  0  0  0
    8.6800    0.1170   -1.3455 H   0  0  0  0  0
    5.0611    8.0657    9.8275 H   0  0  0  0  0
    7.3202   11.6735    9.1465 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
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 44 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL444212

>  <PubChem CID>
44585519

>  <Formula>
C15H26N2O23P4

>  <Molecular Weight>
726.259000

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

>  <XlogP>
-8.500

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)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)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H26N2O23P4/c18-3-5-8(20)10(22)12(24)14(36-5)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-6-9(21)11(23)13(35-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1

>  <InChI Key>
AJLLTXOUJGYGAA-ABVWGUQPSA-N

