
 5-Brump

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.3579    1.4307    1.9528 C   0  0  0  0  0
   -0.2993    1.9421    2.5944 C   0  0  0  0  0
    0.8791    1.0606    2.8015 C   0  0  0  0  0
    1.9024    1.4253    3.3731 O   0  0  0  0  0
    0.7609   -0.2103    2.3079 N   0  0  0  0  0
   -0.3161   -0.7266    1.6400 C   0  0  0  0  0
   -0.2969   -1.8877    1.2407 O   0  0  0  0  0
   -1.3973    0.1278    1.4821 N   0  0  0  0  0
   -2.5367   -0.3744    0.7033 C   0  0  0  0  0
   -3.2452   -1.6180    1.2956 C   0  0  0  0  0
   -4.6258   -1.4658    0.6819 C   0  0  0  0  0
   -4.8284    0.0446    0.8411 C   0  0  0  0  0
   -3.5506    0.6493    0.5344 O   0  0  0  0  0
   -5.9366    0.6719    0.0006 C   0  0  0  0  0
   -5.7406    0.4042   -1.3830 O   0  0  0  0  0
   -6.7006    1.1423   -2.4310 P   0  0  0  0  0
   -6.4590    0.8369   -3.8671 O   0  0  0  0  0
   -8.1828    0.7889   -1.9604 O   0  0  0  0  0
   -6.5868    2.6974   -2.0983 O   0  0  0  0  0
   -4.5670   -1.9146   -0.6733 O   0  0  0  0  0
   -3.3573   -1.5597    2.7256 O   0  0  0  0  0
   -0.2471    3.6969    3.2118 Br  0  0  0  0  0
   -2.2346    2.0465    1.7731 H   0  0  0  0  0
    1.5549   -0.8198    2.4300 H   0  0  0  0  0
   -2.1677   -0.6079   -0.3040 H   0  0  0  0  0
   -2.7530   -2.5550    1.0183 H   0  0  0  0  0
   -5.4039   -2.0306    1.2036 H   0  0  0  0  0
   -5.0322    0.2794    1.8939 H   0  0  0  0  0
   -5.9356    1.7552    0.1551 H   0  0  0  0  0
   -6.9074    0.2677    0.3034 H   0  0  0  0  0
   -8.8126    0.9146   -2.6937 H   0  0  0  0  0
   -5.8712    3.1109   -2.6158 H   0  0  0  0  0
   -5.0662   -1.2835   -1.2293 H   0  0  0  0  0
   -2.4700   -1.7608    3.0746 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 24  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 25  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  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 31  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
5-Brump

>  <PubChem CID>
150973

>  <Formula>
C9H12BrN2O9P

>  <Molecular Weight>
403.078000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C9H12BrN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

>  <InChI Key>
IDPVUMJNEZFMNU-UAKXSSHOSA-N

