
 CHEMBL2113398

 90 93  0  0  0  0  0  0  0  0999 V2000
   17.4315    1.0392   14.5544 C   0  0  0  0  0
   17.1472    1.6761   13.4173 C   0  0  0  0  0
   16.9718    1.0100   12.2143 N   0  0  0  0  0
   16.9942   -0.3759   12.1707 C   0  0  0  0  0
   16.7101   -1.0456   11.1798 O   0  0  0  0  0
   17.3773   -1.0115   13.3247 N   0  0  0  0  0
   17.5838   -0.4207   14.5317 C   0  0  0  0  0
   17.8662   -1.0454   15.5471 O   0  0  0  0  0
   16.5953    1.8027   11.0400 C   0  0  0  0  0
   17.3302    1.5956    9.6905 C   0  0  0  0  0
   16.2986    2.2190    8.7595 C   0  0  0  0  0
   14.9903    1.6620    9.3616 C   0  0  0  0  0
   15.1819    1.6752   10.7964 O   0  0  0  0  0
   13.6904    2.3881    8.9992 C   0  0  0  0  0
   13.8564    3.7999    9.0811 O   0  0  0  0  0
   12.5746    4.7197    8.7479 P   0  0  0  0  0
   11.4478    4.5776    9.7091 O   0  0  0  0  0
   13.2674    6.1623    8.7254 O   0  0  0  0  0
   12.2653    4.4286    7.2272 O   0  0  0  0  0
   11.2389    5.1578    6.2738 P   0  0  0  0  0
    9.8023    5.1349    6.6586 O   0  0  0  0  0
   11.7860    6.6662    6.2157 O   0  0  0  0  0
   11.5860    4.6467    4.8042 O   0  0  0  0  0
   11.5067    3.1078    4.4190 P   0  0  0  0  0
   10.1961    2.4504    4.6873 O   0  0  0  0  0
   11.9196    3.0764    2.8694 O   0  0  0  0  0
   12.7360    2.4177    5.1539 O   0  0  0  0  0
   14.2593    2.7264    4.8662 P   0  0  0  0  0
   14.5906    2.9576    3.4297 O   0  0  0  0  0
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   14.9751    0.0778    5.5536 P   0  0  0  0  0
   13.6160   -0.4881    5.7639 O   0  0  0  0  0
   15.6205   -0.2176    4.1264 O   0  0  0  0  0
   16.0898   -0.3966    6.5696 O   0  0  0  0  0
   16.2931   -1.8611    7.1178 P   0  0  0  0  0
   15.2845   -2.3322    8.1100 O   0  0  0  0  0
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   18.9475    0.0504    6.3593 O   0  0  0  0  0
   20.2850   -1.7467    7.6917 O   0  0  0  0  0
   19.1975   -2.4260    5.5724 O   0  0  0  0  0
   20.0964   -2.0780    4.5396 C   0  0  0  0  0
   19.9216   -3.0532    3.3869 C   0  0  0  0  0
   18.5849   -2.9702    2.6401 C   0  0  0  0  0
   18.9440   -3.6504    1.3249 C   0  0  0  0  0
   20.3913   -3.1522    1.1123 C   0  0  0  0  0
   20.9476   -2.8330    2.4051 O   0  0  0  0  0
   21.2674   -4.0751    0.3990 N   0  0  0  0  0
   21.9945   -5.0393    1.0716 C   0  0  0  0  0
   22.8319   -5.8631    0.4385 C   0  0  0  0  0
   22.9929   -5.7291   -1.0171 C   0  0  0  0  0
   23.7779   -6.4370   -1.6349 O   0  0  0  0  0
   22.2091   -4.7857   -1.6154 N   0  0  0  0  0
   21.3262   -3.9528   -0.9814 C   0  0  0  0  0
   20.6349   -3.1646   -1.6224 O   0  0  0  0  0
   18.8625   -5.0700    1.5147 O   0  0  0  0  0
   18.1374   -1.6322    2.4174 O   0  0  0  0  0
   16.4187    3.6449    8.8108 O   0  0  0  0  0
   17.5537    0.2574    9.2474 O   0  0  0  0  0
   17.5517    1.5427   15.5044 H   0  0  0  0  0
   17.0206    2.7561   13.4173 H   0  0  0  0  0
   17.4225   -2.0180   13.2904 H   0  0  0  0  0
   16.7394    2.8606   11.2998 H   0  0  0  0  0
   18.2934    2.1143    9.6861 H   0  0  0  0  0
   16.4301    1.9147    7.7217 H   0  0  0  0  0
   14.8757    0.6045    9.0922 H   0  0  0  0  0
   12.8866    2.0913    9.6807 H   0  0  0  0  0
   13.4036    2.1328    7.9749 H   0  0  0  0  0
   14.0061    6.2156    8.0923 H   0  0  0  0  0
   11.0296    7.2870    6.2297 H   0  0  0  0  0
   12.8433    3.3325    2.6569 H   0  0  0  0  0
   15.4436    4.3890    5.5578 H   0  0  0  0  0
   15.6962   -1.1691    3.9110 H   0  0  0  0  0
   15.9110   -3.6602    6.0226 H   0  0  0  0  0
   20.2705   -2.6723    7.9894 H   0  0  0  0  0
   21.1208   -2.1291    4.9244 H   0  0  0  0  0
   19.9326   -1.0469    4.2084 H   0  0  0  0  0
   20.0500   -4.0767    3.7638 H   0  0  0  0  0
   17.7944   -3.4931    3.1877 H   0  0  0  0  0
   18.2909   -3.3737    0.4913 H   0  0  0  0  0
   20.3603   -2.1962    0.5752 H   0  0  0  0  0
   21.8642   -5.1052    2.1481 H   0  0  0  0  0
   23.4152   -6.6217    0.9431 H   0  0  0  0  0
   22.2948   -4.6857   -2.6150 H   0  0  0  0  0
   19.1090   -5.4795    0.6651 H   0  0  0  0  0
   18.8838   -1.0778    2.1250 H   0  0  0  0  0
   15.5783    3.9958    9.1703 H   0  0  0  0  0
   17.0675   -0.3559    9.8416 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 62  1  0  0  0
  2  3  1  0  0  0
  2 63  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 64  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 65  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113398

>  <PubChem CID>
71459956

>  <Formula>
C18H29N4O32P7

>  <Molecular Weight>
1030.242000

>  <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]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-12.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
32

>  <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)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)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/C18H29N4O32P7/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(47-15)5-45-55(31,32)49-57(35,36)51-59(39,40)53-61(43,44)54-60(41,42)52-58(37,38)50-56(33,34)46-6-8-12(26)14(28)16(48-8)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,41,42)(H,43,44)(H,19,23,29)(H,20,24,30)/t7-,8+,11-,12+,13-,14+,15-,16+

>  <InChI Key>
KUEVKDRCJQJOTF-WWMDGMSNSA-N

