
 CHEMBL1161878

 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.2092    2.9342    4.8341 C   0  0  0  0  0
    1.0777    1.9926    3.9858 S   0  0  0  0  0
    1.8225    3.2573    3.0324 C   0  0  0  0  0
    1.1078    4.2038    2.5394 N   0  0  0  0  0
    1.7296    5.1637    1.7819 C   0  0  0  0  0
    1.0550    6.0208    1.2179 O   0  0  0  0  0
    3.1240    5.1576    1.6984 N   0  0  0  0  0
    3.8494    4.0831    2.1909 C   0  0  0  0  0
    3.2657    3.0871    2.8579 C   0  0  0  0  0
    3.8424    6.1557    0.8887 C   0  0  0  0  0
    3.1941    7.5266    0.5687 C   0  0  0  0  0
    4.4243    8.3729    0.2793 C   0  0  0  0  0
    5.3792    7.8612    1.3660 C   0  0  0  0  0
    5.1049    6.4529    1.5360 O   0  0  0  0  0
    6.8671    8.0718    1.1059 C   0  0  0  0  0
    7.2600    7.3420   -0.0401 O   0  0  0  0  0
    8.7440    7.5322   -0.5988 P   0  0  0  0  0
    9.2016    8.9411   -0.7634 O   0  0  0  0  0
    9.6386    6.7297    0.4617 O   0  0  0  0  0
    8.7792    6.6047   -1.8833 O   0  0  0  0  0
    7.7596    6.8083   -3.0790 P   0  0  0  0  0
    7.7705    8.1176   -3.7903 O   0  0  0  0  0
    8.0931    5.5838   -4.0536 O   0  0  0  0  0
    6.3294    6.3697   -2.5245 O   0  0  0  0  0
    4.8801    8.1370   -1.0630 O   0  0  0  0  0
    2.5072    8.1261    1.6733 O   0  0  0  0  0
   -0.4586   -2.0357    3.4872 N   0  0  0  0  0
   -0.8927    2.2366    5.3264 H   0  0  0  0  0
   -0.7943    3.5456    4.1427 H   0  0  0  0  0
    0.2379    3.5763    5.5981 H   0  0  0  0  0
    4.9202    4.0742    2.0027 H   0  0  0  0  0
    3.7985    2.2311    3.2451 H   0  0  0  0  0
    4.0944    5.6609   -0.0595 H   0  0  0  0  0
    2.5129    7.4694   -0.2861 H   0  0  0  0  0
    4.2568    9.4493    0.3975 H   0  0  0  0  0
    5.1239    8.3390    2.3211 H   0  0  0  0  0
    7.4487    7.7023    1.9569 H   0  0  0  0  0
    7.0807    9.1359    0.9626 H   0  0  0  0  0
   10.5827    6.9432    0.3503 H   0  0  0  0  0
    7.6432    5.6919   -4.9101 H   0  0  0  0  0
    5.9318    7.0392   -1.9148 H   0  0  0  0  0
    4.3173    8.7000   -1.6340 H   0  0  0  0  0
    1.6520    7.6452    1.7323 H   0  0  0  0  0
   -0.3428   -2.0352    4.4993 H   0  0  0  0  0
   -0.9791   -1.1871    3.2669 H   0  0  0  0  0
   -1.0797   -2.8135    3.2718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
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 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1161878

>  <PubChem CID>
16082736

>  <Formula>
C10H19N3O11P2S

>  <Molecular Weight>
451.280000

>  <IUPAC Name>
azane;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylsulfanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CSC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O.N

>  <Isomeric SMILES>
CSC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O.N

>  <InChI Std. ID>
InChI=1S/C10H16N2O11P2S.H3N/c1-26-6-2-3-12(10(15)11-6)9-8(14)7(13)5(22-9)4-21-25(19,20)23-24(16,17)18;/h2-3,5,7-9,13-14H,4H2,1H3,(H,19,20)(H2,16,17,18);1H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
FECCFXCNTUTWAY-BKZSBQMKSA-N

