
 CHEMBL1767419

 43 44  0  0  0  0  0  0  0  0999 V2000
   12.8619    2.7890    4.8425 C   0  0  0  0  0
   11.7466    2.3786    3.8898 C   0  0  0  0  0
   12.3206    1.7179    2.6391 C   0  0  0  0  0
   11.0004    1.3618    1.4316 S   0  0  0  0  0
   11.9134    0.4678    0.1967 C   0  0  0  0  0
   13.1988    0.4764    0.3401 N   0  0  0  0  0
   13.9939   -0.1779   -0.5657 C   0  0  0  0  0
   15.2169   -0.1738   -0.5115 O   0  0  0  0  0
   13.3359   -0.9300   -1.6547 C   0  0  0  0  0
   12.0062   -0.8838   -1.7354 C   0  0  0  0  0
   11.2272   -0.1736   -0.8352 N   0  0  0  0  0
    9.7734   -0.0138   -1.0337 C   0  0  0  0  0
    9.4140    1.2564   -1.8326 C   0  0  0  0  0
    9.2929    0.7152   -3.2466 C   0  0  0  0  0
    8.6576   -0.6498   -3.0126 C   0  0  0  0  0
    9.2120   -1.1306   -1.7636 O   0  0  0  0  0
    7.1275   -0.6120   -2.9277 C   0  0  0  0  0
    6.6400   -1.9108   -2.6149 O   0  0  0  0  0
    5.0554   -2.0778   -2.5097 P   0  0  0  0  0
    4.2639   -1.7621   -3.7289 O   0  0  0  0  0
    4.8664   -3.5428   -1.9133 O   0  0  0  0  0
    4.6287   -1.1852   -1.2557 O   0  0  0  0  0
    8.5355    1.5766   -4.0818 O   0  0  0  0  0
   10.3309    2.3462   -1.7899 O   0  0  0  0  0
   12.4436    3.2357    5.7497 H   0  0  0  0  0
   13.5217    3.5272    4.3746 H   0  0  0  0  0
   13.4680    1.9257    5.1357 H   0  0  0  0  0
   11.1654    3.2700    3.6261 H   0  0  0  0  0
   11.0729    1.6860    4.4089 H   0  0  0  0  0
   13.0544    2.3827    2.1716 H   0  0  0  0  0
   12.8208    0.7844    2.9201 H   0  0  0  0  0
   13.9669   -1.4736   -2.3426 H   0  0  0  0  0
   11.4821   -1.4177   -2.5215 H   0  0  0  0  0
    9.2510   -0.0171   -0.0728 H   0  0  0  0  0
    8.4429    1.6458   -1.5038 H   0  0  0  0  0
   10.2858    0.6036   -3.6986 H   0  0  0  0  0
    8.9492   -1.3613   -3.7933 H   0  0  0  0  0
    6.6955   -0.2891   -3.8805 H   0  0  0  0  0
    6.7997    0.0698   -2.1369 H   0  0  0  0  0
    5.4183   -3.6693   -1.1212 H   0  0  0  0  0
    3.6739   -0.9874   -1.3112 H   0  0  0  0  0
    9.0120    2.4303   -4.0921 H   0  0  0  0  0
   10.4470    2.6005   -0.8547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 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 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1767419

>  <PubChem CID>
52952396

>  <Formula>
C12H19N2O8PS

>  <Molecular Weight>
382.324000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-propylsulfanylpyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCSC1=NC(=O)C=CN1C2C(C(C(O2)COP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCCSC1=NC(=O)C=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H19N2O8PS/c1-2-5-24-12-13-8(15)3-4-14(12)11-10(17)9(16)7(22-11)6-21-23(18,19)20/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
FENPKUDFWRAYIO-QCNRFFRDSA-N

