
 CHEMBL1085561

 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.3961    3.0376    1.2272 C   0  0  0  0  0
   -0.5957    4.0960    1.0433 C   0  0  0  0  0
    0.2497    4.5311    2.1859 C   0  0  0  0  0
    1.0232    5.4807    2.1323 O   0  0  0  0  0
    0.1276    3.7876    3.3291 N   0  0  0  0  0
   -0.6624    2.6852    3.5005 C   0  0  0  0  0
   -0.6353    2.0522    4.5553 O   0  0  0  0  0
   -1.4733    2.3442    2.4264 N   0  0  0  0  0
   -2.2765    1.1218    2.5669 C   0  0  0  0  0
   -3.4253    1.1587    3.5891 C   0  0  0  0  0
   -4.5756    1.7141    2.7725 C   0  0  0  0  0
   -4.2916    1.2126    1.3586 C   0  0  0  0  0
   -2.9069    0.7723    1.3233 O   0  0  0  0  0
   -5.1879    0.0826    0.8559 C   0  0  0  0  0
   -4.8842   -0.1364   -0.5197 O   0  0  0  0  0
   -5.7027   -1.2163   -1.3871 P   0  0  0  0  0
   -5.3066   -1.2164   -2.8278 O   0  0  0  0  0
   -5.6043   -2.7588   -0.5218 C   0  0  0  0  0
   -6.2714   -4.2199   -1.2595 P   0  0  0  0  0
   -7.6853   -4.2293   -1.7269 O   0  0  0  0  0
   -5.2468   -4.6858   -2.3962 O   0  0  0  0  0
   -6.0253   -5.3796   -0.1750 O   0  0  0  0  0
   -7.2088   -0.6881   -1.2071 O   0  0  0  0  0
   -5.8283    1.2967    3.3022 O   0  0  0  0  0
   -3.2544    1.9200    4.7778 O   0  0  0  0  0
   -0.4911    5.0858   -0.7426 I   0  0  0  0  0
   -2.0075    2.6737    0.4060 H   0  0  0  0  0
    0.7174    4.0544    4.1006 H   0  0  0  0  0
   -1.5785    0.3172    2.8289 H   0  0  0  0  0
   -3.6681    0.1335    3.8967 H   0  0  0  0  0
   -4.5673    2.8107    2.7906 H   0  0  0  0  0
   -4.3627    2.0519    0.6561 H   0  0  0  0  0
   -6.2444    0.3502    0.9464 H   0  0  0  0  0
   -4.9868   -0.8370    1.4126 H   0  0  0  0  0
   -6.0960   -2.6355    0.4488 H   0  0  0  0  0
   -4.5473   -2.9516   -0.3067 H   0  0  0  0  0
   -5.6139   -5.3579   -3.0000 H   0  0  0  0  0
   -6.5043   -6.2018   -0.3894 H   0  0  0  0  0
   -7.3949    0.0533   -1.8161 H   0  0  0  0  0
   -5.8298    1.5745    4.2400 H   0  0  0  0  0
   -2.3407    1.7612    5.1020 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 23  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085561

>  <PubChem CID>
46890713

>  <Formula>
C10H15IN2O11P2

>  <Molecular Weight>
528.085000

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

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C10H15IN2O11P2/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/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1

>  <InChI Key>
GQAKOOXLIIXQBC-JXOAFFINSA-N

