
 CHEMBL1784886

 70 72  0  0  0  0  0  0  0  0999 V2000
   11.8888    5.7441    9.8993 C   0  0  0  0  0
   10.6577    6.0636    9.4950 C   0  0  0  0  0
   10.4092    7.0682    8.5695 N   0  0  0  0  0
   11.4589    7.7280    7.9536 C   0  0  0  0  0
   11.3218    8.6288    7.1271 O   0  0  0  0  0
   12.7195    7.3652    8.3465 N   0  0  0  0  0
   13.0277    6.4724    9.3299 C   0  0  0  0  0
   14.1708    6.2886    9.7301 O   0  0  0  0  0
    9.0040    7.3094    8.2006 C   0  0  0  0  0
    8.5372    8.6940    7.7307 C   0  0  0  0  0
    8.5483    8.6160    6.2095 C   0  0  0  0  0
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    7.5549    6.5809    4.9818 C   0  0  0  0  0
    7.8845    5.2491    4.6060 O   0  0  0  0  0
    6.8398    4.4624    3.6852 P   0  0  0  0  0
    5.4122    4.5245    4.1067 O   0  0  0  0  0
    7.0441    5.1535    2.2514 O   0  0  0  0  0
    7.4725    3.0214    3.4665 O   0  0  0  0  0
    7.6690    2.0126    4.6841 P   0  0  0  0  0
    6.3984    1.5806    5.3307 O   0  0  0  0  0
    8.4706    0.8257    3.9613 O   0  0  0  0  0
    8.7618    2.6879    5.6061 O   0  0  0  0  0
    9.3393    2.1505    6.9833 P   0  0  0  0  0
   10.1467    3.1529    7.7419 O   0  0  0  0  0
    8.0410    1.7003    7.7915 O   0  0  0  0  0
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   10.7827   -0.1463    7.6732 P   0  0  0  0  0
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   11.2449   -1.4198    6.8061 O   0  0  0  0  0
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   11.4533   -3.1670    8.5343 C   0  0  0  0  0
   10.2583   -3.9054    7.9184 C   0  0  0  0  0
   10.7386   -4.8144    6.7845 C   0  0  0  0  0
   11.6589   -4.0660    5.7943 C   0  0  0  0  0
   12.6564   -3.2514    6.4422 O   0  0  0  0  0
   12.4072   -5.0366    4.8680 C   0  0  0  0  0
   11.5255   -5.9458    4.2199 O   0  0  0  0  0
   11.4225   -5.9337    7.3764 O   0  0  0  0  0
    9.6186   -4.7125    8.9220 O   0  0  0  0  0
   11.0132   -2.3523    9.6397 O   0  0  0  0  0
    7.3680    9.2280    5.6819 O   0  0  0  0  0
    9.2341    9.8231    8.2430 O   0  0  0  0  0
   12.0946    4.9664   10.6218 H   0  0  0  0  0
    9.8003    5.5237    9.8879 H   0  0  0  0  0
   13.4894    7.8717    7.9395 H   0  0  0  0  0
    8.4029    7.0538    9.0831 H   0  0  0  0  0
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    7.4764    7.1848    4.0725 H   0  0  0  0  0
    6.5906    6.5664    5.5008 H   0  0  0  0  0
    6.2020    5.1561    1.7583 H   0  0  0  0  0
    9.1809    1.1434    3.3769 H   0  0  0  0  0
    7.6061    2.4340    8.2628 H   0  0  0  0  0
    9.8663   -1.2482    9.2679 H   0  0  0  0  0
   12.9791   -1.7953    7.8294 H   0  0  0  0  0
   12.1558   -3.9004    8.9488 H   0  0  0  0  0
    9.5047   -3.2023    7.5468 H   0  0  0  0  0
    9.8756   -5.2362    6.2568 H   0  0  0  0  0
   11.0343   -3.4081    5.1767 H   0  0  0  0  0
   13.1699   -5.6050    5.4145 H   0  0  0  0  0
   12.9455   -4.4735    4.0984 H   0  0  0  0  0
   11.3469   -6.6529    4.8689 H   0  0  0  0  0
   10.8465   -6.2057    8.1235 H   0  0  0  0  0
    9.3525   -4.0936    9.6298 H   0  0  0  0  0
   11.8193   -2.1504   10.1622 H   0  0  0  0  0
    7.3706   10.1530    5.9951 H   0  0  0  0  0
   10.1327    9.7998    7.8490 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
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  3  9  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1784886

>  <PubChem CID>
53309245

>  <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,3S,4S,5S,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-NYYOCOOHSA-N

