
 CHEMBL1094759

 51 49  0  0  0  0  0  0  0  0999 V2000
   -2.0088    2.2242   -2.3493 C   0  0  0  0  0
   -0.9956    2.7933   -3.0152 C   0  0  0  0  0
   -0.0973    1.9030   -3.8020 C   0  0  0  0  0
    0.8501    2.3195   -4.4630 O   0  0  0  0  0
   -0.3967    0.5691   -3.7572 N   0  0  0  0  0
   -1.4536   -0.0053   -3.1070 C   0  0  0  0  0
   -1.6740   -1.2109   -3.2055 O   0  0  0  0  0
   -2.2517    0.8623   -2.3760 N   0  0  0  0  0
   -3.3979    0.2723   -1.6911 C   0  0  0  0  0
   -3.0345   -0.6886   -0.5394 C   0  0  0  0  0
   -4.3007   -0.6232    0.2992 C   0  0  0  0  0
   -4.6853    0.8541    0.1694 C   0  0  0  0  0
   -4.2552    1.2888   -1.1400 O   0  0  0  0  0
   -6.1760    1.1428    0.3223 C   0  0  0  0  0
   -6.3659    2.5549    0.3969 O   0  0  0  0  0
   -7.8698    3.0931    0.3065 P   0  0  0  0  0
   -8.7741    2.4333   -0.6781 O   0  0  0  0  0
   -8.3488    2.9096    1.8291 O   0  0  0  0  0
   -7.7706    4.6728    0.2045 O   0  0  0  0  0
   -7.1784    5.4342   -1.0471 P   0  0  0  0  0
   -5.7341    5.2423   -1.3523 O   0  0  0  0  0
   -8.1833    5.2477   -2.2648 O   0  0  0  0  0
   -7.4444    6.9776   -0.7086 O   0  0  0  0  0
   -5.3085   -1.4778   -0.2413 O   0  0  0  0  0
   -1.9357   -0.2287    0.2579 O   0  0  0  0  0
   -0.6682    4.8111   -2.9880 I   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
   -2.6978    2.8333   -1.7697 H   0  0  0  0  0
    0.2051   -0.0529   -4.2727 H   0  0  0  0  0
   -3.9992   -0.2636   -2.4371 H   0  0  0  0  0
   -2.8064   -1.6979   -0.8944 H   0  0  0  0  0
   -4.1501   -0.8936    1.3494 H   0  0  0  0  0
   -4.1109    1.4567    0.8842 H   0  0  0  0  0
   -6.5694    0.6943    1.2400 H   0  0  0  0  0
   -6.7304    0.7605   -0.5413 H   0  0  0  0  0
   -7.7638    3.3822    2.4464 H   0  0  0  0  0
   -9.0591    5.6389   -2.0971 H   0  0  0  0  0
   -6.6385    7.4899   -0.9167 H   0  0  0  0  0
   -5.0074   -2.3981   -0.1292 H   0  0  0  0  0
   -1.1202   -0.3165   -0.3044 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
  1 30  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 31  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 32  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  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 38  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 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
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 29 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094759

>  <PubChem CID>
49797716

>  <Formula>
C9H22IN5O12P2

>  <Molecular Weight>
581.150000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
15

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

>  <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.N.N.N

>  <InChI Std. ID>
InChI=1S/C9H13IN2O12P2.3H3N/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);3*1H3/t4-,5-,6-,8-;;;/m1.../s1

>  <InChI Key>
RQIUJDZZLKFQQE-FCIXCQMASA-N

