
 BDBM50303345

 45 46  0  0  0  0  0  0  0  0999 V2000
    7.2003    5.2514   -7.6241 C   0  0  0  0  0
    7.0308    4.7851   -6.5328 C   0  0  0  0  0
    6.8420    4.2413   -5.1724 C   0  0  0  0  0
    6.8848    5.3288   -4.1041 C   0  0  0  0  0
    8.2223    5.7660   -3.9200 O   0  0  0  0  0
    8.4588    6.8948   -2.7548 P   0  0  0  0  0
    9.9475    7.1734   -2.7683 O   0  0  0  0  0
    7.4544    7.9888   -3.0320 O   0  0  0  0  0
    8.0448    5.9921   -1.5061 O   0  0  0  0  0
    8.1856    6.1488    0.0733 P   0  0  0  0  0
    7.4080    7.3217    0.6163 O   0  0  0  0  0
    7.9697    4.7852    0.7059 O   0  0  0  0  0
    9.7655    6.4752    0.2448 O   0  0  0  0  0
   10.6745    5.4856   -0.1955 C   0  0  0  0  0
   12.0833    6.0395   -0.0743 C   0  0  0  0  0
   12.4084    6.6718    1.2865 C   0  0  0  0  0
   13.9164    6.4793    1.3545 C   0  0  0  0  0
   14.0494    5.0641    0.7517 C   0  0  0  0  0
   13.0605    4.9939   -0.2979 O   0  0  0  0  0
   15.3753    4.7106    0.2182 N   0  0  0  0  0
   15.4910    4.0536   -0.9963 C   0  0  0  0  0
   16.6606    3.6092   -1.4614 C   0  0  0  0  0
   17.8710    3.8373   -0.6626 C   0  0  0  0  0
   18.9601    3.3981   -1.0155 O   0  0  0  0  0
   17.6898    4.5334    0.4952 N   0  0  0  0  0
   16.4793    4.8758    1.0454 C   0  0  0  0  0
   16.4426    5.2573    2.2130 O   0  0  0  0  0
   14.5987    7.4759    0.5709 O   0  0  0  0  0
   11.8014    5.9709    2.3795 O   0  0  0  0  0
    7.3750    5.7053   -8.5714 H   0  0  0  0  0
    7.6156    3.4901   -4.9762 H   0  0  0  0  0
    5.8701    3.7362   -5.1323 H   0  0  0  0  0
    6.5157    4.9059   -3.1639 H   0  0  0  0  0
    6.2460    6.1736   -4.3819 H   0  0  0  0  0
   10.4791    5.1872   -1.2298 H   0  0  0  0  0
   10.5672    4.5817    0.4142 H   0  0  0  0  0
   12.2437    6.7925   -0.8563 H   0  0  0  0  0
   12.1042    7.7220    1.3360 H   0  0  0  0  0
   14.3002    6.5290    2.3776 H   0  0  0  0  0
   13.7832    4.3049    1.4984 H   0  0  0  0  0
   14.5804    3.8828   -1.5658 H   0  0  0  0  0
   16.7572    3.0734   -2.3953 H   0  0  0  0  0
   18.4918    4.6532    1.0903 H   0  0  0  0  0
   14.3381    7.3384   -0.3587 H   0  0  0  0  0
   10.8309    6.0620    2.2407 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>
BDBM50303345

>  <PubChem CID>
91933956

>  <Formula>
C13H16N2O12P2-2

>  <Molecular Weight>
454.221000

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

>  <XlogP>
-3.800

>  <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=O)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=O)O)O

>  <InChI Std. ID>
InChI=1S/C13H18N2O12P2/c1-2-3-6-24-28(20,21)27-29(22,23)25-7-8-10(17)11(18)12(26-8)15-5-4-9(16)14-13(15)19/h1,4-5,8,10-12,17-18H,3,6-7H2,(H,20,21)(H,22,23)(H,14,16,19)/p-2/t8-,10-,11-,12-/m1/s1

>  <InChI Key>
FLMAOAJLSGOWQM-HJQYOEGKSA-L

