
 CHEMBL1957438

 46 48  0  0  0  0  0  0  0  0999 V2000
   11.1723    7.3181    4.2302 C   0  0  0  0  0
   11.4870    5.9690    4.3673 C   0  0  0  0  0
   10.4983    4.9948    4.1965 C   0  0  0  0  0
    9.1777    5.3536    3.8905 C   0  0  0  0  0
    8.8770    6.7230    3.7710 C   0  0  0  0  0
    9.8668    7.6962    3.9322 C   0  0  0  0  0
    8.1332    4.3236    3.6891 C   0  0  0  0  0
    7.2334    4.4571    2.7019 C   0  0  0  0  0
    6.2303    3.5405    2.4511 N   0  0  0  0  0
    6.0547    2.4220    3.2455 C   0  0  0  0  0
    5.1325    1.6228    3.1084 O   0  0  0  0  0
    6.9888    2.2476    4.2287 N   0  0  0  0  0
    8.0297    3.0869    4.5201 C   0  0  0  0  0
    8.8077    2.8193    5.4294 O   0  0  0  0  0
    5.2944    3.7448    1.3512 C   0  0  0  0  0
    4.1172    4.6963    1.6533 C   0  0  0  0  0
    3.7922    5.1912    0.2502 C   0  0  0  0  0
    5.1980    5.3373   -0.3521 C   0  0  0  0  0
    5.9962    4.2626    0.1926 O   0  0  0  0  0
    5.2705    5.2951   -1.8779 C   0  0  0  0  0
    6.7025    5.2835   -2.4154 C   0  0  0  0  0
    7.7169    6.6439   -1.8746 P   0  0  0  0  0
    7.0967    7.9961   -1.9528 O   0  0  0  0  0
    8.2258    6.2359   -0.4107 O   0  0  0  0  0
    9.0786    6.5017   -2.7015 O   0  0  0  0  0
    2.9793    4.2392   -0.4378 O   0  0  0  0  0
    4.4987    5.8178    2.4614 O   0  0  0  0  0
   11.9425    8.0740    4.3589 H   0  0  0  0  0
   12.5041    5.6700    4.6084 H   0  0  0  0  0
   10.7806    3.9493    4.3065 H   0  0  0  0  0
    7.8653    7.0587    3.5500 H   0  0  0  0  0
    9.6158    8.7483    3.8248 H   0  0  0  0  0
    7.2522    5.3217    2.0426 H   0  0  0  0  0
    6.9025    1.4199    4.7988 H   0  0  0  0  0
    4.8915    2.7756    1.0312 H   0  0  0  0  0
    3.2863    4.1806    2.1439 H   0  0  0  0  0
    3.2638    6.1496    0.2449 H   0  0  0  0  0
    5.6396    6.2700    0.0180 H   0  0  0  0  0
    4.7321    6.1580   -2.2853 H   0  0  0  0  0
    4.7810    4.3922   -2.2606 H   0  0  0  0  0
    6.6521    5.3123   -3.5100 H   0  0  0  0  0
    7.1960    4.3390   -2.1585 H   0  0  0  0  0
    8.1260    5.2870   -0.1952 H   0  0  0  0  0
    9.6663    7.2653   -2.5392 H   0  0  0  0  0
    3.5220    3.4810   -0.7155 H   0  0  0  0  0
    4.6614    5.4778    3.3596 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1957438

>  <PubChem CID>
57403613

>  <Formula>
C16H19N2O8P

>  <Molecular Weight>
398.308000

>  <IUPAC Name>
2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)CCP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CCP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H19N2O8P/c19-12-11(6-7-27(23,24)25)26-15(13(12)20)18-8-10(14(21)17-16(18)22)9-4-2-1-3-5-9/h1-5,8,11-13,15,19-20H,6-7H2,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1

>  <InChI Key>
AUMMVWNWBYWDQT-RGCMKSIDSA-N

