
 CHEMBL1767418

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.5474    1.2893   -3.9877 C   0  0  0  0  0
    4.7042    0.8920   -3.0873 C   0  0  0  0  0
    4.2765    1.2450   -1.3588 S   0  0  0  0  0
    5.7665    0.7283   -0.5645 C   0  0  0  0  0
    6.8569    1.2107   -1.0700 N   0  0  0  0  0
    8.0658    0.8944   -0.5038 C   0  0  0  0  0
    9.1424    1.2579   -0.9672 O   0  0  0  0  0
    8.0684    0.0630    0.7208 C   0  0  0  0  0
    6.9028   -0.4065    1.1651 C   0  0  0  0  0
    5.7006   -0.1200    0.5367 N   0  0  0  0  0
    4.4400   -0.7454    0.9689 C   0  0  0  0  0
    4.1001   -2.0103    0.1452 C   0  0  0  0  0
    3.2798   -2.8027    1.1518 C   0  0  0  0  0
    4.0666   -2.5273    2.4363 C   0  0  0  0  0
    4.4697   -1.1434    2.3640 O   0  0  0  0  0
    3.3151   -2.7917    3.7343 C   0  0  0  0  0
    2.9831   -4.1656    3.8340 O   0  0  0  0  0
    2.1316   -4.5916    5.1163 P   0  0  0  0  0
    2.6862   -4.2075    6.4429 O   0  0  0  0  0
    0.6445   -4.1043    4.8201 O   0  0  0  0  0
    1.9654   -6.1725    4.9833 O   0  0  0  0  0
    1.9367   -2.3114    1.1926 O   0  0  0  0  0
    5.2577   -2.7825   -0.2093 O   0  0  0  0  0
    3.7763    1.0284   -5.0262 H   0  0  0  0  0
    3.3667    2.3696   -3.9508 H   0  0  0  0  0
    2.6218    0.7725   -3.7131 H   0  0  0  0  0
    5.6018    1.4442   -3.3812 H   0  0  0  0  0
    4.9049   -0.1791   -3.1908 H   0  0  0  0  0
    9.0213   -0.1435    1.1888 H   0  0  0  0  0
    6.8511   -1.0385    2.0469 H   0  0  0  0  0
    3.6109   -0.0312    0.9255 H   0  0  0  0  0
    3.5544   -1.7705   -0.7720 H   0  0  0  0  0
    3.2435   -3.8731    0.9271 H   0  0  0  0  0
    4.9851   -3.1291    2.4300 H   0  0  0  0  0
    2.4080   -2.1807    3.7958 H   0  0  0  0  0
    3.9441   -2.5076    4.5854 H   0  0  0  0  0
    0.2675   -4.5902    4.0640 H   0  0  0  0  0
    2.4134   -6.6106    5.7321 H   0  0  0  0  0
    1.9010   -1.4818    1.7008 H   0  0  0  0  0
    5.8837   -2.1804   -0.6521 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  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 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1767418

>  <PubChem CID>
52952395

>  <Formula>
C11H17N2O8PS

>  <Molecular Weight>
368.297000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(2-ethylsulfanyl-4-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCSC1=NC(=O)C=CN1C2C(C(C(O2)COP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCSC1=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/C11H17N2O8PS/c1-2-23-11-12-7(14)3-4-13(11)10-9(16)8(15)6(21-10)5-20-22(17,18)19/h3-4,6,8-10,15-16H,2,5H2,1H3,(H2,17,18,19)/t6-,8-,9-,10-/m1/s1

>  <InChI Key>
HAIWBDSVRZGGKI-PEBGCTIMSA-N

