
 BDBM50303332

 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.1783    1.7401    4.7318 C   0  0  0  0  0
   -1.5464    2.0674    3.6025 C   0  0  0  0  0
   -1.4482    1.1943    2.5345 N   0  0  0  0  0
   -2.0602   -0.0471    2.5549 C   0  0  0  0  0
   -2.0655   -0.8485    1.6216 O   0  0  0  0  0
   -2.6864   -0.3814    3.7295 N   0  0  0  0  0
   -2.7920    0.4088    4.8367 C   0  0  0  0  0
   -3.3599    0.0468    5.8611 O   0  0  0  0  0
   -0.8256    1.6218    1.2794 C   0  0  0  0  0
   -1.7852    2.3286    0.2949 C   0  0  0  0  0
   -0.7970    3.1668   -0.4988 C   0  0  0  0  0
    0.1536    3.6206    0.6205 C   0  0  0  0  0
    0.2832    2.5079    1.5434 O   0  0  0  0  0
    1.5222    4.0839    0.1416 C   0  0  0  0  0
    1.4294    5.0372   -0.8965 O   0  0  0  0  0
    0.7617    6.4713   -0.5295 P   0  0  0  0  0
   -0.7102    6.2415   -0.2655 O   0  0  0  0  0
    1.6034    7.0670    0.5812 O   0  0  0  0  0
    1.0249    7.2897   -1.8693 O   0  0  0  0  0
    0.7800    6.9533   -3.4095 P   0  0  0  0  0
    1.5013    5.6963   -3.8427 O   0  0  0  0  0
   -0.6499    7.2059   -3.8240 O   0  0  0  0  0
    1.6393    8.1968   -4.0438 O   0  0  0  0  0
    3.0327    8.2068   -3.7766 C   0  0  0  0  0
    3.6085    9.4613   -4.4006 C   0  0  0  0  0
    5.0516    9.5769   -4.1738 C   0  0  0  0  0
    6.1950    9.7119   -4.0297 N   0  0  0  0  0
   -0.1363    2.3487   -1.4720 O   0  0  0  0  0
   -2.7580    3.1563    0.9655 O   0  0  0  0  0
   -2.2720    2.4144    5.5708 H   0  0  0  0  0
   -1.0966    3.0496    3.4802 H   0  0  0  0  0
   -3.1201   -1.2873    3.7603 H   0  0  0  0  0
   -0.3862    0.7451    0.7868 H   0  0  0  0  0
   -2.3318    1.5972   -0.3084 H   0  0  0  0  0
   -1.2819    3.9916   -1.0258 H   0  0  0  0  0
   -0.3179    4.4148    1.2086 H   0  0  0  0  0
    2.0970    3.2301   -0.2353 H   0  0  0  0  0
    2.1079    4.4855    0.9757 H   0  0  0  0  0
    3.4970    7.3124   -4.2080 H   0  0  0  0  0
    3.2073    8.2018   -2.6950 H   0  0  0  0  0
    3.0958   10.3426   -3.9998 H   0  0  0  0  0
    3.4008    9.4637   -5.4762 H   0  0  0  0  0
    0.3415    2.9916   -2.0451 H   0  0  0  0  0
   -2.5404    4.0931    0.7728 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  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  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 27  3  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
M  CHG  2  18  -1  22  -1
M  END

>  <Chemical Name>
BDBM50303332

>  <PubChem CID>
91933946

>  <Formula>
C12H15N3O12P2-2

>  <Molecular Weight>
455.209000

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

>  <XlogP>
-4.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCCC#N)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OCCC#N)O)O

>  <InChI Std. ID>
InChI=1S/C12H17N3O12P2/c13-3-1-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)15-4-2-8(16)14-12(15)19/h2,4,7,9-11,17-18H,1,5-6H2,(H,20,21)(H,22,23)(H,14,16,19)/p-2/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
WDMLAXZJWYFTMB-QCNRFFRDSA-L

