
 BDBM50303344

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.5944    3.1018    4.6764 C   0  0  0  0  0
    4.9696    3.6340    3.3045 C   0  0  0  0  0
    5.2465    5.1311    3.3361 C   0  0  0  0  0
    5.5766    5.5607    2.0324 O   0  0  0  0  0
    6.2190    7.0520    1.9328 P   0  0  0  0  0
    5.1742    8.0030    2.4912 O   0  0  0  0  0
    7.5961    7.0198    2.5705 O   0  0  0  0  0
    6.2988    7.2459    0.3488 O   0  0  0  0  0
    7.2780    6.5638   -0.7122 P   0  0  0  0  0
    7.1896    5.0554   -0.6956 O   0  0  0  0  0
    7.1549    7.2808   -2.0445 O   0  0  0  0  0
    8.7176    7.0057   -0.1036 O   0  0  0  0  0
    9.8257    6.3420   -0.6539 C   0  0  0  0  0
   11.1058    6.9131   -0.0716 C   0  0  0  0  0
   11.2485    6.8552    1.4621 C   0  0  0  0  0
   12.7303    6.5010    1.6207 C   0  0  0  0  0
   12.9081    5.5279    0.4386 C   0  0  0  0  0
   12.2324    6.1968   -0.6460 O   0  0  0  0  0
   14.3120    5.2043    0.0502 N   0  0  0  0  0
   14.8100    5.7064   -1.1498 C   0  0  0  0  0
   16.0122    5.3848   -1.6355 C   0  0  0  0  0
   16.8627    4.4651   -0.8802 C   0  0  0  0  0
   17.9601    4.1144   -1.2958 O   0  0  0  0  0
   16.3355    4.0280    0.3033 N   0  0  0  0  0
   15.0894    4.3254    0.8131 C   0  0  0  0  0
   14.6819    3.5723    2.2530 S   0  0  0  0  0
   13.5581    7.6729    1.4653 O   0  0  0  0  0
   10.4617    5.8310    2.0672 O   0  0  0  0  0
    4.3932    2.0271    4.6256 H   0  0  0  0  0
    3.6960    3.5978    5.0576 H   0  0  0  0  0
    5.4054    3.2617    5.3941 H   0  0  0  0  0
    4.1651    3.4218    2.5901 H   0  0  0  0  0
    5.8538    3.1048    2.9293 H   0  0  0  0  0
    6.0705    5.3475    4.0241 H   0  0  0  0  0
    4.3566    5.6728    3.6744 H   0  0  0  0  0
    9.8335    6.4717   -1.7422 H   0  0  0  0  0
    9.7682    5.2650   -0.4607 H   0  0  0  0  0
   11.2172    7.9582   -0.3873 H   0  0  0  0  0
   10.9929    7.8116    1.9299 H   0  0  0  0  0
   12.9607    6.0502    2.5883 H   0  0  0  0  0
   12.3804    4.5831    0.6180 H   0  0  0  0  0
   14.1737    6.3710   -1.7229 H   0  0  0  0  0
   16.3837    5.7572   -2.5809 H   0  0  0  0  0
   16.9028    3.3821    0.8303 H   0  0  0  0  0
   13.4746    7.9432    0.5329 H   0  0  0  0  0
    9.5193    6.1575    2.0709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 41  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  CHG  2   7  -1  11  -1
M  END

>  <Chemical Name>
BDBM50303344

>  <PubChem CID>
91933955

>  <Formula>
C12H18N2O11P2S-2

>  <Molecular Weight>
460.287000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] propyl phosphate

>  <XlogP>
-2.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=S)O)O

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

>  <InChI Std. ID>
InChI=1S/C12H20N2O11P2S/c1-2-5-22-26(18,19)25-27(20,21)23-6-7-9(16)10(17)11(24-7)14-4-3-8(15)13-12(14)28/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,18,19)(H,20,21)(H,13,15,28)/p-2/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
KAZRSSXYLWKYQW-QCNRFFRDSA-L

