
 CHEMBL482683

 54 55  0  0  0  0  0  0  0  0999 V2000
    8.1850    6.1644   -5.3426 C   0  0  0  0  0
    7.3741    6.0404   -4.2907 C   0  0  0  0  0
    7.1526    4.8283   -3.6465 N   0  0  0  0  0
    7.7967    3.6670   -4.0913 C   0  0  0  0  0
    7.6847    2.1316   -3.4310 S   0  0  0  0  0
    8.6215    3.8180   -5.1825 N   0  0  0  0  0
    8.8847    4.9810   -5.8514 C   0  0  0  0  0
    9.6596    5.0484   -6.7983 O   0  0  0  0  0
    6.2774    4.8065   -2.4475 C   0  0  0  0  0
    7.0547    4.9454   -1.1225 C   0  0  0  0  0
    5.9576    5.4387   -0.2018 C   0  0  0  0  0
    5.1735    6.3860   -1.1219 C   0  0  0  0  0
    5.3041    5.8745   -2.4752 O   0  0  0  0  0
    3.6978    6.5032   -0.7363 C   0  0  0  0  0
    3.0845    7.5802   -1.4359 O   0  0  0  0  0
    1.5593    7.8998   -1.0718 P   0  0  0  0  0
    0.6065    6.7627   -1.2288 O   0  0  0  0  0
    1.2026    9.0868   -2.0977 O   0  0  0  0  0
    1.5399    8.6308    0.3366 O   0  0  0  0  0
    2.3694    9.9470    0.6490 P   0  0  0  0  0
    3.8336    9.8747    0.3766 O   0  0  0  0  0
    1.6075   11.0549   -0.2276 O   0  0  0  0  0
    1.9492   10.3548    2.1270 O   0  0  0  0  0
    2.4083    9.5786    3.4255 P   0  0  0  0  0
    2.1701    8.1016    3.3930 O   0  0  0  0  0
    3.9662    9.8971    3.5613 O   0  0  0  0  0
    1.7546   10.3321    4.6617 O   0  0  0  0  0
    1.9547   11.8524    5.0590 P   0  0  0  0  0
    3.3566   12.3302    5.2275 O   0  0  0  0  0
    1.1980   12.6533    3.8933 O   0  0  0  0  0
    0.9923   12.1126    6.2966 O   0  0  0  0  0
    1.2893   11.5601    7.7485 P   0  0  0  0  0
    1.5473   10.1018    7.8860 O   0  0  0  0  0
    2.4327   12.4891    8.3528 O   0  0  0  0  0
    0.0254   12.0441    8.5994 O   0  0  0  0  0
    5.1626    4.3265    0.2151 O   0  0  0  0  0
    8.0916    5.9347   -1.1752 O   0  0  0  0  0
    8.3630    7.1077   -5.8453 H   0  0  0  0  0
    6.8578    6.9143   -3.9000 H   0  0  0  0  0
    9.0996    2.9965   -5.5246 H   0  0  0  0  0
    5.6905    3.8814   -2.4461 H   0  0  0  0  0
    7.5012    3.9995   -0.8031 H   0  0  0  0  0
    6.3322    5.9634    0.6836 H   0  0  0  0  0
    5.6429    7.3772   -1.1371 H   0  0  0  0  0
    3.6042    6.6952    0.3380 H   0  0  0  0  0
    3.1579    5.5852   -0.9907 H   0  0  0  0  0
    0.6857    8.7068   -2.8378 H   0  0  0  0  0
    1.7117   10.8823   -1.1867 H   0  0  0  0  0
    4.4469    9.2054    4.0523 H   0  0  0  0  0
    1.5573   13.5561    3.8042 H   0  0  0  0  0
    2.7336   12.1731    9.2237 H   0  0  0  0  0
   -0.7130   11.4106    8.5454 H   0  0  0  0  0
    5.0800    4.3655    1.1855 H   0  0  0  0  0
    8.6755    5.6854   -1.9149 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 51  1  0  0  0
 35 52  1  0  0  0
 36 53  1  0  0  0
 37 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482683

>  <PubChem CID>
44586027

>  <Formula>
C9H17N2O20P5S

>  <Molecular Weight>
660.158000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

>  <XlogP>
-7.400

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C9H17N2O20P5S/c12-5-1-2-11(9(37)10-5)8-7(14)6(13)4(27-8)3-26-33(18,19)29-35(22,23)31-36(24,25)30-34(20,21)28-32(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,10,12,37)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
HBRMVVAUYWZZGM-XVFCMESISA-N

