
 CHEMBL215811

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7901    1.2479   -0.7667 C   0  0  0  0  0
   -0.0171    0.6253    0.3416 C   0  0  0  0  0
    1.1492   -0.1311   -0.2488 C   0  0  0  0  0
    0.5924   -1.3366   -0.9865 C   0  0  0  0  0
   -0.7914   -1.5855   -0.3313 C   0  0  0  0  0
   -1.2849   -0.1577    0.0608 C   0  0  0  0  0
   -2.2625   -0.0771    1.1607 N   0  0  0  0  0
   -3.5298    0.4067    0.8847 C   0  0  0  0  0
   -4.4710    0.5171    1.8244 C   0  0  0  0  0
   -4.1557    0.1051    3.1987 C   0  0  0  0  0
   -4.9871    0.1951    4.0936 O   0  0  0  0  0
   -2.8946   -0.3701    3.3979 N   0  0  0  0  0
   -1.9147   -0.4746    2.4494 C   0  0  0  0  0
   -0.7989   -0.8960    2.7595 O   0  0  0  0  0
   -0.6081   -2.5079    0.7543 O   0  0  0  0  0
    1.4209   -2.4855   -0.8683 O   0  0  0  0  0
    2.3996   -0.2893    0.5679 C   0  0  0  0  0
    3.5192   -0.1290   -0.2800 O   0  0  0  0  0
    4.9600   -0.1800    0.4083 P   0  0  0  0  0
    5.0985    0.5402    1.7088 O   0  0  0  0  0
    5.2101   -1.7507    0.6207 O   0  0  0  0  0
    6.0208    0.1913   -0.7107 O   0  0  0  0  0
    6.1311    1.6391   -1.3303 P   0  0  0  0  0
    4.9082    2.2642   -1.9043 O   0  0  0  0  0
    6.9459    2.5304   -0.2917 O   0  0  0  0  0
    7.2519    1.4786   -2.4644 O   0  0  0  0  0
    0.3585    1.3378   -1.7575 H   0  0  0  0  0
    1.4524    2.0730   -0.5196 H   0  0  0  0  0
    0.0620    1.0624    1.3270 H   0  0  0  0  0
    0.4774   -1.1001   -2.0503 H   0  0  0  0  0
   -1.4816   -2.0696   -1.0291 H   0  0  0  0  0
   -1.7348    0.2881   -0.8373 H   0  0  0  0  0
   -3.7438    0.7075   -0.1373 H   0  0  0  0  0
   -5.4643    0.8986    1.6307 H   0  0  0  0  0
   -2.6553   -0.6546    4.3345 H   0  0  0  0  0
   -0.3198   -1.9924    1.5396 H   0  0  0  0  0
    0.9762   -3.0646   -0.2152 H   0  0  0  0  0
    2.4381   -1.2644    1.0644 H   0  0  0  0  0
    2.4412    0.4776    1.3502 H   0  0  0  0  0
    5.1711   -1.9772    1.5675 H   0  0  0  0  0
    7.8820    2.2657   -0.2537 H   0  0  0  0  0
    6.8250    1.4304   -3.3413 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215811

>  <PubChem CID>
44415829

>  <Formula>
C11H16N2O11P2

>  <Molecular Weight>
414.200000

>  <IUPAC Name>
[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1C2C1(C(C(C2N3C=CC(=O)NC3=O)O)O)COP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1C2[C@@]1([C@H]([C@H]([C@@H]2N3C=CC(=O)NC3=O)O)O)COP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C11H16N2O11P2/c14-6-1-2-13(10(17)12-6)7-5-3-11(5,9(16)8(7)15)4-23-26(21,22)24-25(18,19)20/h1-2,5,7-9,15-16H,3-4H2,(H,21,22)(H,12,14,17)(H2,18,19,20)/t5?,7-,8+,9+,11+/m1/s1

>  <InChI Key>
BFWUJFNKDUGYMX-ZEJTVABWSA-N

