
 CHEMBL1162556

 55 55  0  0  0  0  0  0  0  0999 V2000
    1.4288    9.8712   -3.7238 C   0  0  0  0  0
    1.4643    8.5315   -4.4632 C   0  0  0  0  0
    0.1656    8.3032   -5.2388 C   0  0  0  0  0
    2.6376    8.5497   -5.4521 C   0  0  0  0  0
    1.7336    7.4482   -3.5771 O   0  0  0  0  0
    0.8056    7.0565   -2.3378 P   0  0  0  0  0
    0.3708    8.1619   -1.4356 O   0  0  0  0  0
   -0.4696    6.3670   -3.0248 O   0  0  0  0  0
    1.4927    5.8205   -1.6252 O   0  0  0  0  0
    2.9472    5.8391   -1.0007 P   0  0  0  0  0
    4.0903    6.1199   -1.9148 O   0  0  0  0  0
    2.8662    6.8823    0.2077 O   0  0  0  0  0
    3.0772    4.4519   -0.1948 O   0  0  0  0  0
    2.9186    3.2520   -0.9397 C   0  0  0  0  0
    3.2139    2.0551   -0.0398 C   0  0  0  0  0
    2.2867    1.8940    1.1674 C   0  0  0  0  0
    1.3177    0.8343    0.6879 C   0  0  0  0  0
    2.2317   -0.0892   -0.1386 C   0  0  0  0  0
    3.1472    0.8265   -0.8026 O   0  0  0  0  0
    2.9814   -1.1218    0.6353 N   0  0  0  0  0
    4.3469   -0.9645    0.8513 C   0  0  0  0  0
    5.0759   -1.8013    1.5909 C   0  0  0  0  0
    4.4155   -2.9380    2.2359 C   0  0  0  0  0
    5.0279   -3.6989    2.9683 O   0  0  0  0  0
    3.0900   -3.0888    1.9317 N   0  0  0  0  0
    2.3323   -2.2734    1.1174 C   0  0  0  0  0
    0.7757   -2.7998    0.7842 S   0  0  0  0  0
    0.6096    0.2732    1.7834 O   0  0  0  0  0
    1.5751    3.0496    1.5910 O   0  0  0  0  0
   -1.3518   -1.8309   -2.3809 N   0  0  0  0  0
    2.2884    9.9719   -3.0517 H   0  0  0  0  0
    0.5282    9.9681   -3.1105 H   0  0  0  0  0
    1.4304   10.7145   -4.4227 H   0  0  0  0  0
   -0.7072    8.3684   -4.5810 H   0  0  0  0  0
    0.1506    7.3060   -5.6925 H   0  0  0  0  0
    0.0349    9.0478   -6.0315 H   0  0  0  0  0
    3.5892    8.6851   -4.9248 H   0  0  0  0  0
    2.5356    9.3518   -6.1910 H   0  0  0  0  0
    2.7128    7.5953   -5.9871 H   0  0  0  0  0
   -1.2840    6.6548   -2.5718 H   0  0  0  0  0
    3.7384    7.2760    0.3936 H   0  0  0  0  0
    3.6051    3.2555   -1.7935 H   0  0  0  0  0
    1.9004    3.1929   -1.3371 H   0  0  0  0  0
    4.2414    2.1628    0.3304 H   0  0  0  0  0
    2.8468    1.5247    2.0353 H   0  0  0  0  0
    0.5751    1.2948    0.0226 H   0  0  0  0  0
    1.6620   -0.6034   -0.9191 H   0  0  0  0  0
    4.8488   -0.1308    0.3731 H   0  0  0  0  0
    6.1383   -1.6852    1.7450 H   0  0  0  0  0
    2.6373   -3.8962    2.3294 H   0  0  0  0  0
    0.1888    1.0260    2.2410 H   0  0  0  0  0
    2.2039    3.7974    1.5990 H   0  0  0  0  0
   -1.2825   -2.7966   -2.7006 H   0  0  0  0  0
   -2.2442   -1.4871   -2.7273 H   0  0  0  0  0
   -1.4504   -1.8990   -1.3663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 40  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 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
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 17 18  1  0  0  0
 17 28  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 25 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162556

>  <PubChem CID>
44627695

>  <Formula>
C13H25N3O11P2S

>  <Molecular Weight>
493.361000

>  <IUPAC Name>
azane;tert-butyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)(C)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=S)O)O.N

>  <Isomeric SMILES>
CC(C)(C)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=S)O)O.N

>  <InChI Std. ID>
InChI=1S/C13H22N2O11P2S.H3N/c1-13(2,3)25-28(21,22)26-27(19,20)23-6-7-9(17)10(18)11(24-7)15-5-4-8(16)14-12(15)29;/h4-5,7,9-11,17-18H,6H2,1-3H3,(H,19,20)(H,21,22)(H,14,16,29);1H3/t7-,9-,10-,11-;/m1./s1

>  <InChI Key>
FBWRMJLNIURBEP-VYFIMUGFSA-N

