
 BDBM50303333

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8451   11.8065   -4.4846 C   0  0  0  0  0
    5.8762   10.7887   -3.8433 C   0  0  0  0  0
    5.9301    9.5435   -3.0572 C   0  0  0  0  0
    6.6043    9.7412   -1.7058 C   0  0  0  0  0
    6.5972    8.5066   -1.0092 O   0  0  0  0  0
    7.1880    8.5142    0.5050 P   0  0  0  0  0
    6.4832    9.6374    1.2453 O   0  0  0  0  0
    7.0883    7.1132    1.0635 O   0  0  0  0  0
    8.7084    8.9446    0.2715 O   0  0  0  0  0
    9.9081    8.3172   -0.5668 P   0  0  0  0  0
    9.5678    8.1286   -2.0257 O   0  0  0  0  0
   11.1833    9.0759   -0.2304 O   0  0  0  0  0
   10.0737    6.8548    0.1247 O   0  0  0  0  0
   11.0302    5.9855   -0.4527 C   0  0  0  0  0
   12.4523    6.4669   -0.1881 C   0  0  0  0  0
   12.7310    6.8361    1.2781 C   0  0  0  0  0
   14.2474    6.7714    1.3064 C   0  0  0  0  0
   14.4889    5.5245    0.4222 C   0  0  0  0  0
   13.4326    5.4642   -0.5639 O   0  0  0  0  0
   15.8227    5.4835   -0.2277 N   0  0  0  0  0
   15.9729    6.1346   -1.4469 C   0  0  0  0  0
   17.1449    6.2419   -2.0757 C   0  0  0  0  0
   18.3367    5.6566   -1.4550 C   0  0  0  0  0
   19.4382    5.7179   -1.9905 O   0  0  0  0  0
   18.1313    5.0495   -0.2491 N   0  0  0  0  0
   16.9329    4.9432    0.4219 C   0  0  0  0  0
   16.9769    4.1696    1.9099 S   0  0  0  0  0
   14.8369    7.9700    0.7660 O   0  0  0  0  0
   12.1943    5.8725    2.1936 O   0  0  0  0  0
    5.8391   12.7115   -5.0421 H   0  0  0  0  0
    6.4561    8.7643   -3.6214 H   0  0  0  0  0
    4.9131    9.1616   -2.9026 H   0  0  0  0  0
    6.0610   10.4959   -1.1262 H   0  0  0  0  0
    7.6335   10.0892   -1.8388 H   0  0  0  0  0
   10.8515    5.8720   -1.5274 H   0  0  0  0  0
   10.8840    4.9884   -0.0220 H   0  0  0  0  0
   12.6726    7.3237   -0.8331 H   0  0  0  0  0
   12.3493    7.8198    1.5610 H   0  0  0  0  0
   14.6615    6.6257    2.3085 H   0  0  0  0  0
   14.3546    4.6192    1.0241 H   0  0  0  0  0
   15.0816    6.5825   -1.8803 H   0  0  0  0  0
   17.2611    6.7577   -3.0180 H   0  0  0  0  0
   18.9465    4.6613    0.1983 H   0  0  0  0  0
   14.1167    8.5266    0.4024 H   0  0  0  0  0
   11.2230    6.0212    2.1639 H   0  0  0  0  0
  1  2  3  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  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
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 40  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
M  CHG  2   8  -1  12  -1
M  END

>  <Chemical Name>
BDBM50303333

>  <PubChem CID>
91933947

>  <Formula>
C13H16N2O11P2S-2

>  <Molecular Weight>
470.282000

>  <IUPAC Name>
[but-3-ynoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate

>  <XlogP>
-3.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

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

>  <Isomeric SMILES>
C#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/C13H18N2O11P2S/c1-2-3-6-23-27(19,20)26-28(21,22)24-7-8-10(17)11(18)12(25-8)15-5-4-9(16)14-13(15)29/h1,4-5,8,10-12,17-18H,3,6-7H2,(H,19,20)(H,21,22)(H,14,16,29)/p-2/t8-,10-,11-,12-/m1/s1

>  <InChI Key>
OXAAFKZQDBSFCY-HJQYOEGKSA-L

