
 CHEMBL2113401

 80 83  0  0  0  0  0  0  0  0999 V2000
   13.4995   -0.6049    9.7505 C   0  0  0  0  0
   12.2919   -0.5404    9.1849 C   0  0  0  0  0
   11.1293   -0.4024    9.9278 N   0  0  0  0  0
   11.1838   -0.2770   11.3088 C   0  0  0  0  0
   10.2213    0.0074   12.0188 O   0  0  0  0  0
   12.4133   -0.4743   11.8812 N   0  0  0  0  0
   13.5983   -0.5799   11.2158 C   0  0  0  0  0
   14.6825   -0.6317   11.7811 O   0  0  0  0  0
    9.8560   -0.2839    9.2107 C   0  0  0  0  0
    8.6609   -1.1853    9.6100 C   0  0  0  0  0
    7.5409   -0.4225    8.9169 C   0  0  0  0  0
    7.9495    1.0408    9.1901 C   0  0  0  0  0
    9.4024    1.0815    9.2431 O   0  0  0  0  0
    7.4378    2.0675    8.1799 C   0  0  0  0  0
    7.8470    1.7094    6.8602 O   0  0  0  0  0
    7.4068    2.7029    5.6728 P   0  0  0  0  0
    5.9417    2.9929    5.6709 O   0  0  0  0  0
    8.3135    3.9852    5.9717 O   0  0  0  0  0
    7.9923    2.0623    4.3486 O   0  0  0  0  0
    9.4887    1.6579    4.0341 P   0  0  0  0  0
   10.1025    0.6479    4.9468 O   0  0  0  0  0
    9.4195    1.1707    2.5103 O   0  0  0  0  0
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   10.5511    3.1480    6.8051 O   0  0  0  0  0
   12.8181    2.2702    7.5811 O   0  0  0  0  0
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   14.1363    5.0412    6.3611 P   0  0  0  0  0
   14.4530    4.8745    4.9082 O   0  0  0  0  0
   14.1961    6.5574    6.8716 O   0  0  0  0  0
   15.0817    4.2949    7.4090 O   0  0  0  0  0
   16.4826    4.4178    7.2416 C   0  0  0  0  0
   17.1874    3.5741    8.2958 C   0  0  0  0  0
   16.9362    2.0731    8.1951 C   0  0  0  0  0
   18.0239    1.5557    9.1236 C   0  0  0  0  0
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   20.1164    2.8855    9.8914 N   0  0  0  0  0
   20.6960    4.1442    9.9164 C   0  0  0  0  0
   21.6103    4.4947   10.8260 C   0  0  0  0  0
   22.0270    3.5084   11.8319 C   0  0  0  0  0
   22.8526    3.7878   12.6898 O   0  0  0  0  0
   21.4483    2.2799   11.7216 N   0  0  0  0  0
   20.5387    1.8959   10.7711 C   0  0  0  0  0
   20.1347    0.7346   10.7439 O   0  0  0  0  0
   17.5514    1.6784   10.4700 O   0  0  0  0  0
   17.1271    1.5747    6.8669 O   0  0  0  0  0
    7.5263   -0.8016    7.5392 O   0  0  0  0  0
    8.3286   -1.2904   10.9929 O   0  0  0  0  0
   14.4183   -0.6785    9.1837 H   0  0  0  0  0
   12.1990   -0.5657    8.1009 H   0  0  0  0  0
   12.4604   -0.4158   12.8867 H   0  0  0  0  0
   10.0584   -0.4856    8.1495 H   0  0  0  0  0
    8.7987   -2.1999    9.2242 H   0  0  0  0  0
    6.5489   -0.6291    9.3310 H   0  0  0  0  0
    7.6117    1.3332   10.1926 H   0  0  0  0  0
    7.8523    3.0539    8.4138 H   0  0  0  0  0
    6.3452    2.1187    8.2142 H   0  0  0  0  0
    9.1794    3.7279    6.3700 H   0  0  0  0  0
   10.2493    0.7660    2.1885 H   0  0  0  0  0
   13.0834    4.8840    3.5909 H   0  0  0  0  0
   12.2944    2.1139    8.3912 H   0  0  0  0  0
   13.8642    6.6633    7.7817 H   0  0  0  0  0
   16.7696    5.4689    7.3567 H   0  0  0  0  0
   16.7720    4.1149    6.2299 H   0  0  0  0  0
   16.8863    3.9318    9.2901 H   0  0  0  0  0
   15.9271    1.8030    8.5218 H   0  0  0  0  0
   18.2811    0.5090    8.9283 H   0  0  0  0  0
   19.8236    2.0631    8.0108 H   0  0  0  0  0
   20.3888    4.8575    9.1570 H   0  0  0  0  0
   22.0723    5.4722   10.8554 H   0  0  0  0  0
   21.7400    1.5771   12.3829 H   0  0  0  0  0
   18.1211    1.0840   11.0018 H   0  0  0  0  0
   17.8792    2.0391    6.4573 H   0  0  0  0  0
    7.8180   -0.0410    6.9985 H   0  0  0  0  0
    8.8348   -0.6200   11.4998 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 54  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113401

>  <PubChem CID>
71459957

>  <Formula>
C18H27N4O26P5

>  <Molecular Weight>
870.285000

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

>  <XlogP>
-10.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=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)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/C18H27N4O26P5/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(43-15)5-41-49(31,32)45-51(35,36)47-53(39,40)48-52(37,38)46-50(33,34)42-6-8-12(26)14(28)16(44-8)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,37,38)(H,39,40)(H,19,23,29)(H,20,24,30)/t7-,8+,11-,12+,13-,14+,15-,16+

>  <InChI Key>
DTPUCAAWIZAYGN-WWMDGMSNSA-N

