
 CHEMBL590494

 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.9209    1.0897    2.9568 C   0  0  0  0  0
   -1.1503    1.6723    3.8839 C   0  0  0  0  0
    0.2441    1.1727    4.0327 C   0  0  0  0  0
    1.0574    1.6590    4.8113 O   0  0  0  0  0
    0.5823    0.1070    3.2409 N   0  0  0  0  0
   -0.2136   -0.4922    2.3024 C   0  0  0  0  0
    0.1892   -1.4608    1.6645 O   0  0  0  0  0
   -1.4772    0.0539    2.1523 N   0  0  0  0  0
   -2.3207   -0.5060    1.0987 C   0  0  0  0  0
   -2.9670   -1.8703    1.4333 C   0  0  0  0  0
   -4.2445   -1.7959    0.6042 C   0  0  0  0  0
   -4.6271   -0.3306    0.8167 C   0  0  0  0  0
   -3.3913    0.4093    0.7530 O   0  0  0  0  0
   -5.6740    0.2941   -0.1038 C   0  0  0  0  0
   -5.4453    0.1592   -1.4960 O   0  0  0  0  0
   -4.2306    0.9228   -2.1950 P   0  0  0  0  0
   -2.9011    0.2615   -2.0072 O   0  0  0  0  0
   -4.6379    0.8413   -3.7509 O   0  0  0  0  0
   -4.3416    2.4729   -1.8911 O   0  0  0  0  0
   -5.6245    3.3372   -2.2359 P   0  0  0  0  0
   -6.9075    2.9656   -1.5799 O   0  0  0  0  0
   -5.1643    4.8334   -1.9142 O   0  0  0  0  0
   -5.6722    3.3734   -3.8308 O   0  0  0  0  0
   -3.9752   -2.1325   -0.7547 O   0  0  0  0  0
   -3.3210   -1.9831    2.8206 O   0  0  0  0  0
   -1.8230    3.2037    5.0548 I   0  0  0  0  0
   -2.9427    1.4243    2.7988 H   0  0  0  0  0
    1.5192   -0.2505    3.3389 H   0  0  0  0  0
   -1.7074   -0.6133    0.1958 H   0  0  0  0  0
   -2.3215   -2.7133    1.1686 H   0  0  0  0  0
   -5.0308   -2.4626    0.9720 H   0  0  0  0  0
   -4.9920   -0.2018    1.8450 H   0  0  0  0  0
   -5.7592    1.3601    0.1289 H   0  0  0  0  0
   -6.6474   -0.1635    0.0993 H   0  0  0  0  0
   -3.9626    0.3066   -4.2179 H   0  0  0  0  0
   -5.9053    5.4550   -2.0287 H   0  0  0  0  0
   -5.8548    2.4839   -4.2011 H   0  0  0  0  0
   -3.4043   -1.4435   -1.1522 H   0  0  0  0  0
   -2.4856   -2.0828    3.3123 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL590494

>  <PubChem CID>
16007361

>  <Formula>
C9H13IN2O12P2

>  <Molecular Weight>
530.057000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-4.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O)I

>  <Isomeric SMILES>
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)I

>  <InChI Std. ID>
InChI=1S/C9H13IN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

>  <InChI Key>
TTYCBCDSPQHLDE-UAKXSSHOSA-N

