
 BDBM50303350

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3316   -3.2164   -3.9054 C   0  0  0  0  0
    2.5330   -2.6144   -3.5308 C   0  0  0  0  0
    2.8272   -2.3980   -2.1818 C   0  0  0  0  0
    1.9203   -2.7871   -1.1993 C   0  0  0  0  0
    0.7216   -3.3904   -1.5752 C   0  0  0  0  0
    0.4218   -3.6056   -2.9230 C   0  0  0  0  0
   -0.4151   -3.8830   -0.3756 Cl  0  0  0  0  0
    4.0270   -1.7981   -1.9251 O   0  0  0  0  0
    4.5586   -1.3909   -0.4460 P   0  0  0  0  0
    3.6223   -0.3339    0.1126 O   0  0  0  0  0
    4.7824   -2.6437    0.3802 O   0  0  0  0  0
    5.9485   -0.6814   -0.8061 O   0  0  0  0  0
    7.2247   -1.2114   -1.5977 P   0  0  0  0  0
    6.8911   -1.7515   -2.9670 O   0  0  0  0  0
    8.3306   -0.1730   -1.4908 O   0  0  0  0  0
    7.6932   -2.4484   -0.6530 O   0  0  0  0  0
    8.7773   -3.2288   -1.1179 C   0  0  0  0  0
   10.0862   -2.4501   -1.0541 C   0  0  0  0  0
   10.3211   -1.7268    0.2892 C   0  0  0  0  0
   11.8380   -1.6173    0.3002 C   0  0  0  0  0
   12.1930   -3.0165   -0.2670 C   0  0  0  0  0
   11.2235   -3.3232   -1.2865 O   0  0  0  0  0
   13.5383   -3.2374   -0.8012 N   0  0  0  0  0
   14.0509   -2.4238   -1.7968 C   0  0  0  0  0
   15.2650   -2.6058   -2.3184 C   0  0  0  0  0
   16.0670   -3.7462   -1.8531 C   0  0  0  0  0
   17.2074   -3.9329   -2.2655 O   0  0  0  0  0
   15.4582   -4.5653   -0.9523 N   0  0  0  0  0
   14.2359   -4.3571   -0.3650 C   0  0  0  0  0
   13.8577   -5.1461    0.4990 O   0  0  0  0  0
   12.2693   -0.5021   -0.5017 O   0  0  0  0  0
    9.8899   -2.4942    1.4186 O   0  0  0  0  0
    1.1135   -3.3782   -4.9555 H   0  0  0  0  0
    3.2593   -2.3078   -4.2804 H   0  0  0  0  0
    2.1484   -2.6214   -0.1497 H   0  0  0  0  0
   -0.5132   -4.0761   -3.2083 H   0  0  0  0  0
    8.5876   -3.5956   -2.1326 H   0  0  0  0  0
    8.8421   -4.1241   -0.4883 H   0  0  0  0  0
   10.1264   -1.7249   -1.8733 H   0  0  0  0  0
    9.8321   -0.7512    0.3452 H   0  0  0  0  0
   12.2640   -1.4870    1.3000 H   0  0  0  0  0
   12.0100   -3.7451    0.5323 H   0  0  0  0  0
   13.4236   -1.6114   -2.1494 H   0  0  0  0  0
   15.6845   -1.9632   -3.0769 H   0  0  0  0  0
   15.9720   -5.3668   -0.6283 H   0  0  0  0  0
   11.4786   -0.1146   -0.9315 H   0  0  0  0  0
    8.9075   -2.4913    1.3573 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  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 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 42  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 31 46  1  0  0  0
 32 47  1  0  0  0
M  CHG  2  11  -1  15  -1
M  END

>  <Chemical Name>
BDBM50303350

>  <PubChem CID>
91933960

>  <Formula>
C15H15ClN2O12P2-2

>  <Molecular Weight>
512.685000

>  <IUPAC Name>
[(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

>  <XlogP>
-1.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H17ClN2O12P2/c16-8-2-1-3-9(6-8)29-32(25,26)30-31(23,24)27-7-10-12(20)13(21)14(28-10)18-5-4-11(19)17-15(18)22/h1-6,10,12-14,20-21H,7H2,(H,23,24)(H,25,26)(H,17,19,22)/p-2/t10-,12-,13-,14-/m1/s1

>  <InChI Key>
AGGOCBBDZCKITM-FMKGYKFTSA-L

