
 5-Bromo-utp

 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.3463    0.8370    0.6192 C   0  0  0  0  0
    0.9487    1.1438    0.7605 C   0  0  0  0  0
    1.8248    0.1471    1.4248 C   0  0  0  0  0
    3.0299    0.3087    1.5870 O   0  0  0  0  0
    1.2041   -0.9989    1.8403 N   0  0  0  0  0
   -0.1176   -1.3171    1.6754 C   0  0  0  0  0
   -0.5329   -2.4048    2.0627 O   0  0  0  0  0
   -0.9080   -0.3467    1.0822 N   0  0  0  0  0
   -2.2998   -0.6756    0.7263 C   0  0  0  0  0
   -3.1480   -1.4894    1.7298 C   0  0  0  0  0
   -4.5549   -1.1236    1.2816 C   0  0  0  0  0
   -4.3898    0.3602    0.9497 C   0  0  0  0  0
   -3.0359    0.5450    0.4829 O   0  0  0  0  0
   -5.3240    0.9140   -0.1171 C   0  0  0  0  0
   -6.6899    0.6808    0.1856 O   0  0  0  0  0
   -7.7381    1.4510   -0.7605 P   0  0  0  0  0
   -7.5241    2.9200   -0.9055 O   0  0  0  0  0
   -7.5251    0.7047   -2.1672 O   0  0  0  0  0
   -9.1857    0.9726   -0.3464 O   0  0  0  0  0
   -9.9153    1.3537    1.0041 P   0  0  0  0  0
   -9.1734    1.1001    2.2726 O   0  0  0  0  0
  -10.2227    2.9188    0.8329 O   0  0  0  0  0
  -11.3754    0.7439    0.9173 O   0  0  0  0  0
  -11.7603   -0.7853    0.8806 P   0  0  0  0  0
  -13.1996   -1.0896    0.6409 O   0  0  0  0  0
  -10.8153   -1.4733   -0.2019 O   0  0  0  0  0
  -11.2422   -1.4125    2.2486 O   0  0  0  0  0
   -4.8965   -1.9023    0.1313 O   0  0  0  0  0
   -2.9552   -1.0707    3.0862 O   0  0  0  0  0
    1.6839    2.7318    0.1289 Br  0  0  0  0  0
   -1.0128    1.5313    0.1143 H   0  0  0  0  0
    1.7888   -1.6973    2.2732 H   0  0  0  0  0
   -2.2587   -1.2128   -0.2305 H   0  0  0  0  0
   -2.9608   -2.5659    1.6601 H   0  0  0  0  0
   -5.3116   -1.2902    2.0552 H   0  0  0  0  0
   -4.4943    0.9453    1.8720 H   0  0  0  0  0
   -5.0905    0.4704   -1.0922 H   0  0  0  0  0
   -5.1436    1.9909   -0.2171 H   0  0  0  0  0
   -7.7831    1.2896   -2.9036 H   0  0  0  0  0
  -10.2534    3.3693    1.6977 H   0  0  0  0  0
  -11.2086   -2.3033   -0.5299 H   0  0  0  0  0
  -11.9426   -1.4282    2.9274 H   0  0  0  0  0
   -5.8416   -1.7351   -0.0493 H   0  0  0  0  0
   -2.1248   -1.4991    3.3725 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>
5-Bromo-utp

>  <PubChem CID>
9872620

>  <Formula>
C9H14BrN2O15P3

>  <Molecular Weight>
563.035000

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

>  <XlogP>
-5.2

>  <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)Br

>  <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)Br

>  <InChI Std. ID>
InChI=1S/C9H14BrN2O15P3/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>
IWFHOSULCAJGRM-UAKXSSHOSA-N

