
 CHEMBL590738

 43 44  0  0  0  0  0  0  0  0999 V2000
    8.3653    3.8492   -0.7912 C   0  0  0  0  0
    7.2557    4.5804   -0.2884 O   0  0  0  0  0
    6.0919    3.8807   -0.0196 C   0  0  0  0  0
    4.9925    4.5785    0.2921 C   0  0  0  0  0
    3.7706    3.9985    0.5726 N   0  0  0  0  0
    3.6227    2.6261    0.6537 C   0  0  0  0  0
    2.5698    2.0662    0.9509 O   0  0  0  0  0
    4.7431    1.8946    0.3697 N   0  0  0  0  0
    5.9425    2.3893   -0.0714 C   0  0  0  0  0
    6.8136    1.6277   -0.4787 O   0  0  0  0  0
    2.5745    4.8155    0.7438 C   0  0  0  0  0
    2.2426    5.2107    2.1935 C   0  0  0  0  0
    1.3523    6.4184    1.9385 C   0  0  0  0  0
    2.0922    7.0973    0.7747 C   0  0  0  0  0
    2.6931    6.0394   -0.0095 O   0  0  0  0  0
    1.2455    7.9735   -0.1426 C   0  0  0  0  0
    0.2992    7.1647   -0.8260 O   0  0  0  0  0
   -0.7078    7.8737   -1.8494 P   0  0  0  0  0
   -1.6614    8.8551   -1.2554 O   0  0  0  0  0
    0.2802    8.6119   -2.8809 O   0  0  0  0  0
   -1.3190    6.7175   -2.7381 O   0  0  0  0  0
   -2.2477    5.5476   -2.2262 P   0  0  0  0  0
   -2.4593    4.4133   -3.1713 O   0  0  0  0  0
   -1.6707    5.0774   -0.8166 O   0  0  0  0  0
   -3.6247    6.2412   -1.8272 O   0  0  0  0  0
    0.0296    5.9754    1.6326 O   0  0  0  0  0
    3.3972    5.6309    2.9352 O   0  0  0  0  0
    9.1744    4.5627   -0.9766 H   0  0  0  0  0
    8.1229    3.3703   -1.7451 H   0  0  0  0  0
    8.7278    3.1284   -0.0527 H   0  0  0  0  0
    5.0355    5.6644    0.3137 H   0  0  0  0  0
    4.6309    0.8931    0.3401 H   0  0  0  0  0
    1.7189    4.2796    0.3127 H   0  0  0  0  0
    1.7488    4.4031    2.7427 H   0  0  0  0  0
    1.2880    7.0929    2.7987 H   0  0  0  0  0
    2.9230    7.6932    1.1718 H   0  0  0  0  0
    1.8949    8.4427   -0.8893 H   0  0  0  0  0
    0.7289    8.7529    0.4258 H   0  0  0  0  0
   -0.1629    9.3864   -3.2733 H   0  0  0  0  0
   -2.0719    4.2333   -0.5350 H   0  0  0  0  0
   -4.2646    6.2153   -2.5627 H   0  0  0  0  0
   -0.1118    6.0052    0.6625 H   0  0  0  0  0
    3.9618    4.8435    3.0393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL590738

>  <PubChem CID>
45104519

>  <Formula>
C10H16N2O13P2

>  <Molecular Weight>
434.187000

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

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O13P2/c1-22-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(24-9)3-23-27(20,21)25-26(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

>  <InChI Key>
JNRBLCLWOFKVDV-JXOAFFINSA-N

