
 CHEMBL1162562

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.2776    3.4256    6.5483 C   0  0  0  0  0
    4.9780    4.6426    6.3180 O   0  0  0  0  0
    5.3062    4.9132    5.0190 C   0  0  0  0  0
    6.3332    5.8455    4.8523 C   0  0  0  0  0
    6.7772    6.2003    3.5762 C   0  0  0  0  0
    6.1878    5.6192    2.4585 C   0  0  0  0  0
    5.1305    4.7242    2.6144 C   0  0  0  0  0
    4.6901    4.3668    3.8934 C   0  0  0  0  0
    6.5852    5.8842    1.1795 O   0  0  0  0  0
    8.1128    6.1721    0.7644 P   0  0  0  0  0
    8.7350    7.4251    1.2958 O   0  0  0  0  0
    8.8820    4.8559    1.2641 O   0  0  0  0  0
    8.1194    6.0161   -0.8181 O   0  0  0  0  0
    9.4174    6.3290   -1.6717 P   0  0  0  0  0
   10.6149    5.4809   -1.4062 O   0  0  0  0  0
    8.8993    6.1669   -3.1804 O   0  0  0  0  0
    9.6321    7.9099   -1.5405 O   0  0  0  0  0
   10.7966    8.4586   -2.1272 C   0  0  0  0  0
   10.8876    9.9399   -1.7904 C   0  0  0  0  0
   10.9155   10.2651   -0.2900 C   0  0  0  0  0
   11.6107   11.6180   -0.2825 C   0  0  0  0  0
   12.6379   11.4222   -1.4228 C   0  0  0  0  0
   12.0839   10.4938   -2.3734 O   0  0  0  0  0
   13.0967   12.6183   -2.1325 N   0  0  0  0  0
   14.4311   12.9733   -2.0560 C   0  0  0  0  0
   14.9234   14.0334   -2.7007 C   0  0  0  0  0
   14.0169   14.8509   -3.5199 C   0  0  0  0  0
   14.4240   15.8352   -4.1247 O   0  0  0  0  0
   12.7178   14.4360   -3.5532 N   0  0  0  0  0
   12.1992   13.3522   -2.8982 C   0  0  0  0  0
   10.9987   13.0960   -2.9988 O   0  0  0  0  0
   10.6406   12.6503   -0.4744 O   0  0  0  0  0
   11.7025    9.3269    0.4498 O   0  0  0  0  0
    0.0555   -0.7059   -0.8929 N   0  0  0  0  0
    4.2296    3.2685    7.6302 H   0  0  0  0  0
    4.8087    2.5728    6.1110 H   0  0  0  0  0
    3.2508    3.4847    6.1748 H   0  0  0  0  0
    6.7935    6.2978    5.7279 H   0  0  0  0  0
    7.5643    6.9423    3.4882 H   0  0  0  0  0
    4.6487    4.2917    1.7402 H   0  0  0  0  0
    3.8611    3.6718    3.9776 H   0  0  0  0  0
    9.1544    4.9293    2.1981 H   0  0  0  0  0
    9.0259    5.2531   -3.4949 H   0  0  0  0  0
   10.7584    8.3233   -3.2139 H   0  0  0  0  0
   11.6872    7.9267   -1.7728 H   0  0  0  0  0
   10.0384   10.4652   -2.2455 H   0  0  0  0  0
    9.9099   10.2965    0.1417 H   0  0  0  0  0
   12.1250   11.8322    0.6599 H   0  0  0  0  0
   13.5097   10.9030   -1.0031 H   0  0  0  0  0
   15.0835   12.3500   -1.4506 H   0  0  0  0  0
   15.9638   14.3264   -2.6587 H   0  0  0  0  0
   12.0767   14.9826   -4.1067 H   0  0  0  0  0
   10.4317   12.7042   -1.4327 H   0  0  0  0  0
   11.0853    8.6275    0.7448 H   0  0  0  0  0
    0.9518   -0.9851   -0.4975 H   0  0  0  0  0
   -0.0741    0.2723   -0.6393 H   0  0  0  0  0
   -0.6539   -1.2263   -0.3786 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 49  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
 34 55  1  0  0  0
 34 56  1  0  0  0
 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1162562

>  <PubChem CID>
44627805

>  <Formula>
C16H23N3O13P2

>  <Molecular Weight>
527.316000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
COC1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O.N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O.N

>  <InChI Std. ID>
InChI=1S/C16H20N2O13P2.H3N/c1-27-9-2-4-10(5-3-9)30-33(25,26)31-32(23,24)28-8-11-13(20)14(21)15(29-11)18-7-6-12(19)17-16(18)22;/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,17,19,22);1H3/t11-,13-,14-,15-;/m1./s1

>  <InChI Key>
NGJDHTAKGAEQBP-MOAMTLHQSA-N

