
 CHEMBL1199952

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.0038    4.3584    6.1597 C   0  0  0  0  0
    0.8339    3.7087    5.3382 C   0  0  0  0  0
    1.8031    4.3746    4.4054 C   0  0  0  0  0
    3.2052    5.0203    5.3511 S   0  0  0  0  0
    4.2671    5.5033    4.0510 C   0  0  0  0  0
    3.8097    5.7813    2.8813 N   0  0  0  0  0
    4.7069    6.1320    1.9026 C   0  0  0  0  0
    4.3217    6.4575    0.7817 O   0  0  0  0  0
    6.0689    6.1383    2.2116 N   0  0  0  0  0
    6.5179    5.8559    3.4862 C   0  0  0  0  0
    5.6723    5.5438    4.4651 C   0  0  0  0  0
    7.0055    6.3980    1.1153 C   0  0  0  0  0
    6.9222    7.8096    0.4774 C   0  0  0  0  0
    8.3812    8.1077    0.1609 C   0  0  0  0  0
    9.0804    7.4324    1.3358 C   0  0  0  0  0
    8.3614    6.2032    1.5644 O   0  0  0  0  0
   10.5564    7.1143    1.1343 C   0  0  0  0  0
   11.0803    6.6727    2.3862 O   0  0  0  0  0
   12.6347    6.2967    2.4516 P   0  0  0  0  0
   13.1560    5.4088    1.3702 O   0  0  0  0  0
   13.3174    7.7408    2.5110 O   0  0  0  0  0
   12.8416    5.7259    3.9197 O   0  0  0  0  0
   14.2469    5.1847    4.4091 P   0  0  0  0  0
   15.3857    6.1410    4.4122 O   0  0  0  0  0
   13.9263    4.5198    5.8270 O   0  0  0  0  0
   14.5114    3.8636    3.5546 O   0  0  0  0  0
    8.7617    7.5177   -1.0810 O   0  0  0  0  0
    6.4384    8.8137    1.3784 O   0  0  0  0  0
   -0.6866    3.8137    6.8044 H   0  0  0  0  0
   -0.0093    5.4423    6.2225 H   0  0  0  0  0
    0.8060    2.6215    5.3140 H   0  0  0  0  0
    1.3091    5.1803    3.8531 H   0  0  0  0  0
    2.1583    3.6351    3.6793 H   0  0  0  0  0
    7.5861    5.8890    3.6765 H   0  0  0  0  0
    5.9853    5.3136    5.4736 H   0  0  0  0  0
    6.8319    5.6415    0.3394 H   0  0  0  0  0
    6.2872    7.8146   -0.4149 H   0  0  0  0  0
    8.6170    9.1764    0.1254 H   0  0  0  0  0
    8.9540    8.0331    2.2464 H   0  0  0  0  0
   11.1052    8.0057    0.8155 H   0  0  0  0  0
   10.6923    6.3120    0.4024 H   0  0  0  0  0
   13.0418    8.2669    3.2813 H   0  0  0  0  0
   13.4831    3.6608    5.7120 H   0  0  0  0  0
   14.8488    4.0704    2.6571 H   0  0  0  0  0
    8.3640    8.0508   -1.7935 H   0  0  0  0  0
    5.4786    8.6577    1.4686 H   0  0  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  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 42  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1199952

>  <PubChem CID>
16082739

>  <Formula>
C12H18N2O11P2S

>  <Molecular Weight>
460.287000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-prop-2-enylsulfanylpyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-2.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C=CCSC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C=CCSC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H18N2O11P2S/c1-2-5-28-8-3-4-14(12(17)13-8)11-10(16)9(15)7(24-11)6-23-27(21,22)25-26(18,19)20/h2-4,7,9-11,15-16H,1,5-6H2,(H,21,22)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
FCNUIFOCIBZHHC-QCNRFFRDSA-N

