
 CHEMBL1784885

 70 72  0  0  0  0  0  0  0  0999 V2000
   -2.1873    3.3461    2.6521 C   0  0  0  0  0
   -1.1609    3.7343    3.4120 C   0  0  0  0  0
   -0.9025    5.0681    3.6629 N   0  0  0  0  0
   -1.7358    6.0723    3.1900 C   0  0  0  0  0
   -1.5855    7.2633    3.4533 O   0  0  0  0  0
   -2.7740    5.6609    2.3971 N   0  0  0  0  0
   -3.0565    4.3712    2.0531 C   0  0  0  0  0
   -3.9756    4.0655    1.3033 O   0  0  0  0  0
    0.2736    5.4920    4.4161 C   0  0  0  0  0
    0.0300    5.7302    5.9165 C   0  0  0  0  0
    1.4602    5.6877    6.4307 C   0  0  0  0  0
    2.0874    4.5892    5.5508 C   0  0  0  0  0
    1.3323    4.5208    4.3190 O   0  0  0  0  0
    3.5675    4.7919    5.2180 C   0  0  0  0  0
    4.3344    4.8462    6.4047 O   0  0  0  0  0
    5.8632    5.3134    6.3030 P   0  0  0  0  0
    6.1251    6.5858    5.5519 O   0  0  0  0  0
    6.2903    5.3748    7.8346 O   0  0  0  0  0
    6.6474    4.0620    5.7120 O   0  0  0  0  0
    8.2364    3.9916    5.6976 P   0  0  0  0  0
    8.8460    3.7749    7.0373 O   0  0  0  0  0
    8.5518    2.7782    4.7048 O   0  0  0  0  0
    8.7679    5.2865    4.9600 O   0  0  0  0  0
    8.7214    5.6664    3.4290 P   0  0  0  0  0
    9.3846    4.7009    2.5043 O   0  0  0  0  0
    7.1605    5.9184    3.1671 O   0  0  0  0  0
    9.3155    7.1351    3.3374 O   0  0  0  0  0
   10.8417    7.4787    3.6221 P   0  0  0  0  0
   11.3686    6.9271    4.9048 O   0  0  0  0  0
   11.6332    6.9674    2.3323 O   0  0  0  0  0
   10.8616    9.0688    3.4828 O   0  0  0  0  0
   12.0935    9.7540    3.5957 C   0  0  0  0  0
   11.8991   11.2285    3.2024 C   0  0  0  0  0
   10.8498   11.8471    4.1328 C   0  0  0  0  0
   11.2521   11.6737    5.6027 C   0  0  0  0  0
   11.6892   10.2231    5.9069 C   0  0  0  0  0
   12.6020    9.6970    4.9277 O   0  0  0  0  0
   12.3766   10.0818    7.2685 C   0  0  0  0  0
   11.6272   10.7257    8.2914 O   0  0  0  0  0
   12.3081   12.6172    5.8668 O   0  0  0  0  0
   10.7175   13.2452    3.8186 O   0  0  0  0  0
   11.4786   11.3756    1.8402 O   0  0  0  0  0
    2.0759    6.9602    6.2191 O   0  0  0  0  0
   -0.7237    4.6828    6.5396 O   0  0  0  0  0
   -2.4053    2.3100    2.4299 H   0  0  0  0  0
   -0.4866    3.0029    3.8498 H   0  0  0  0  0
   -3.3609    6.3802    2.0046 H   0  0  0  0  0
    0.6654    6.4110    3.9607 H   0  0  0  0  0
   -0.4785    6.6812    6.1049 H   0  0  0  0  0
    1.5460    5.4308    7.4921 H   0  0  0  0  0
    1.9515    3.6218    6.0507 H   0  0  0  0  0
    3.7062    5.7049    4.6301 H   0  0  0  0  0
    3.9225    3.9610    4.6001 H   0  0  0  0  0
    7.0980    5.8932    8.0190 H   0  0  0  0  0
    9.3728    2.3109    4.9433 H   0  0  0  0  0
    6.7681    6.5799    3.7847 H   0  0  0  0  0
   11.8793    6.0227    2.3871 H   0  0  0  0  0
   12.8239    9.2932    2.9215 H   0  0  0  0  0
   12.8468   11.7722    3.3010 H   0  0  0  0  0
    9.8693   11.3939    3.9461 H   0  0  0  0  0
   10.4111   11.9677    6.2415 H   0  0  0  0  0
   10.7892    9.5948    5.9176 H   0  0  0  0  0
   13.3831   10.5150    7.2449 H   0  0  0  0  0
   12.4914    9.0210    7.5198 H   0  0  0  0  0
   12.0633   10.5058    9.1347 H   0  0  0  0  0
   12.3873   12.6567    6.8400 H   0  0  0  0  0
   11.4039   13.6877    4.3615 H   0  0  0  0  0
   11.1176   12.2830    1.7809 H   0  0  0  0  0
    1.8294    7.5277    6.9724 H   0  0  0  0  0
   -1.5863    4.6532    6.0860 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
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1784885

>  <PubChem CID>
53309244

>  <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,4R,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-NQQHDEILSA-N

