
 CHEMBL1085561

 63 63  0  0  0  0  0  0  0  0999 V2000
    2.0654   -1.0452    0.6924 C   0  0  0  0  0
    3.1639   -0.0867    1.1382 C   0  0  0  0  0
    2.6641    1.0495    1.9332 N   0  0  0  0  0
    2.0210    0.6173    3.1850 C   0  0  0  0  0
    1.3998    1.7558    3.9897 C   0  0  0  0  0
    3.7263    2.0565    2.1260 C   0  0  0  0  0
    4.9218    1.6310    2.9774 C   0  0  0  0  0
    0.2294    1.2178   -2.5689 C   0  0  0  0  0
    1.4751    0.8029   -2.8273 C   0  0  0  0  0
    1.7338   -0.6644   -2.8008 C   0  0  0  0  0
    2.8356   -1.1626   -3.0084 O   0  0  0  0  0
    0.6555   -1.4524   -2.4962 N   0  0  0  0  0
   -0.6026   -1.0190   -2.1773 C   0  0  0  0  0
   -1.4631   -1.8194   -1.8211 O   0  0  0  0  0
   -0.8089    0.3492   -2.2724 N   0  0  0  0  0
   -2.1640    0.8343   -2.0377 C   0  0  0  0  0
   -2.5173    1.1002   -0.5610 C   0  0  0  0  0
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   -2.3954    2.0651   -2.7563 O   0  0  0  0  0
   -4.2733    3.5903   -2.7304 C   0  0  0  0  0
   -5.0369    4.4762   -1.9253 O   0  0  0  0  0
   -6.1307    5.3885   -2.6702 P   0  0  0  0  0
   -5.5708    6.2065   -3.7889 O   0  0  0  0  0
   -7.4919    4.3288   -3.0763 C   0  0  0  0  0
   -8.2208    3.3098   -1.8316 P   0  0  0  0  0
   -7.3136    2.4948   -0.9699 O   0  0  0  0  0
   -9.2210    4.2301   -0.9909 O   0  0  0  0  0
   -9.2758    2.3885   -2.6126 O   0  0  0  0  0
   -6.6315    6.3193   -1.4641 O   0  0  0  0  0
   -4.8497    1.2709   -1.0959 O   0  0  0  0  0
   -1.4788    1.7921    0.1487 O   0  0  0  0  0
    2.9983    2.0981   -3.2411 I   0  0  0  0  0
    1.2202   -0.5024    0.2595 H   0  0  0  0  0
    2.4572   -1.7326   -0.0636 H   0  0  0  0  0
    1.6973   -1.6556    1.5222 H   0  0  0  0  0
    3.6375    0.3009    0.2271 H   0  0  0  0  0
    3.9265   -0.6549    1.6831 H   0  0  0  0  0
    2.7173    0.0557    3.8186 H   0  0  0  0  0
    1.1938   -0.0613    2.9499 H   0  0  0  0  0
    2.1580    2.4179    4.4177 H   0  0  0  0  0
    0.8179    1.3460    4.8223 H   0  0  0  0  0
    0.7211    2.3520    3.3706 H   0  0  0  0  0
    3.2937    2.9681    2.5544 H   0  0  0  0  0
    4.0967    2.3718    1.1418 H   0  0  0  0  0
    4.6230    1.3504    3.9915 H   0  0  0  0  0
    5.6291    2.4626    3.0632 H   0  0  0  0  0
    5.4611    0.7912    2.5292 H   0  0  0  0  0
   -0.0202    2.2763   -2.5803 H   0  0  0  0  0
    0.8201   -2.4456   -2.4409 H   0  0  0  0  0
   -2.8715    0.1061   -2.4560 H   0  0  0  0  0
   -2.7579    0.1795   -0.0213 H   0  0  0  0  0
   -3.9240    2.6336    0.1541 H   0  0  0  0  0
   -2.5177    3.6782   -1.4973 H   0  0  0  0  0
   -4.9313    2.8481   -3.1956 H   0  0  0  0  0
   -3.8038    4.1506   -3.5472 H   0  0  0  0  0
   -7.1410    3.6607   -3.8713 H   0  0  0  0  0
   -8.2793    4.9413   -3.5288 H   0  0  0  0  0
   -9.5680    3.8151   -0.1797 H   0  0  0  0  0
   -9.6471    1.6661   -2.0728 H   0  0  0  0  0
   -5.9819    7.0179   -1.2540 H   0  0  0  0  0
   -5.6541    1.7965   -0.8761 H   0  0  0  0  0
   -0.7030    1.2028    0.1722 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
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 17 18  1  0  0  0
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 22 23  1  0  0  0
 23 30  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
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 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
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 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085561

>  <PubChem CID>
46890712

>  <Formula>
C16H30IN3O11P2

>  <Molecular Weight>
629.278000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCN(CC)CC.C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O)I

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

>  <InChI Std. ID>
InChI=1S/C10H15IN2O11P2.C6H15N/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20;1-4-7(5-2)6-3/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20);4-6H2,1-3H3/t5-,6-,7-,9-;/m1./s1

>  <InChI Key>
BRVDASGBMDNJFO-OYUVGMAPSA-N

