
 CHEMBL220398

 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.0779   -3.0125    4.8883 C   0  0  0  0  0
   -5.5844   -3.1607    6.1177 C   0  0  0  0  0
   -4.6243   -3.2219    7.2535 C   0  0  0  0  0
   -4.9638   -3.3875    8.4167 O   0  0  0  0  0
   -3.2995   -3.1137    6.9162 N   0  0  0  0  0
   -2.7831   -3.0103    5.6526 C   0  0  0  0  0
   -1.5688   -3.0157    5.4722 O   0  0  0  0  0
   -3.7170   -2.9238    4.6325 N   0  0  0  0  0
   -3.2329   -2.6932    3.2723 C   0  0  0  0  0
   -3.3439   -3.9051    2.3225 C   0  0  0  0  0
   -3.5231   -3.2260    0.9775 C   0  0  0  0  0
   -4.2986   -1.9481    1.3350 C   0  0  0  0  0
   -3.9821   -1.5983    2.7068 O   0  0  0  0  0
   -3.9829   -0.7670    0.4167 C   0  0  0  0  0
   -4.8095    0.3430    0.7592 O   0  0  0  0  0
   -4.4039    1.7625    0.1277 P   0  0  0  0  0
   -2.9482    2.0753    0.0917 O   0  0  0  0  0
   -5.0866    1.6603   -1.3206 O   0  0  0  0  0
   -5.3317    2.8303    0.8479 O   0  0  0  0  0
   -5.1871    3.1894    2.3895 P   0  0  0  0  0
   -3.9906    3.9806    2.7940 O   0  0  0  0  0
   -6.5366    4.0112    2.6565 O   0  0  0  0  0
   -5.4131    1.8316    3.1612 O   0  0  0  0  0
   -5.2260    1.6045    4.7102 P   0  0  0  0  0
   -6.0909    2.3960    5.6268 O   0  0  0  0  0
   -5.3600    0.0197    4.8522 O   0  0  0  0  0
   -3.6691    1.7866    5.0013 O   0  0  0  0  0
   -2.2476   -2.9339    0.4100 O   0  0  0  0  0
   -4.4852   -4.7372    2.5601 O   0  0  0  0  0
   -7.5925   -3.2945    6.4594 I   0  0  0  0  0
   -5.7338   -2.9392    4.0234 H   0  0  0  0  0
   -2.6375   -3.1599    7.6764 H   0  0  0  0  0
   -2.1897   -2.3542    3.2887 H   0  0  0  0  0
   -2.4514   -4.5373    2.3761 H   0  0  0  0  0
   -4.0882   -3.8220    0.2523 H   0  0  0  0  0
   -5.3766   -2.1491    1.3357 H   0  0  0  0  0
   -4.1743   -1.0306   -0.6286 H   0  0  0  0  0
   -2.9360   -0.4694    0.5321 H   0  0  0  0  0
   -6.0445    1.4998   -1.2623 H   0  0  0  0  0
   -6.3710    4.9726    2.6493 H   0  0  0  0  0
   -4.7267   -0.4251    4.2490 H   0  0  0  0  0
   -3.4647    2.6907    5.3151 H   0  0  0  0  0
   -1.9007   -3.7594    0.0230 H   0  0  0  0  0
   -4.3264   -5.1956    3.4058 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 32  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 33  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  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 39  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 40  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220398

>  <PubChem CID>
9830339

>  <Formula>
C9H14IN2O15P3

>  <Molecular Weight>
610.036000

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

>  <XlogP>
-5.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

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

>  <InChI Std. ID>
InChI=1S/C9H14IN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

>  <InChI Key>
ABOQIBZHFFLOGM-UAKXSSHOSA-N

