
 CHEMBL1084295

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4310   10.6184    6.0927 C   0  0  0  0  0
    0.4353    9.3526    5.2578 C   0  0  0  0  0
    1.1554    9.6167    4.0508 O   0  0  0  0  0
    1.3092    8.3887    3.3945 N   0  0  0  0  0
    2.5248    8.2632    2.7504 C   0  0  0  0  0
    2.5412    7.6137    1.6224 N   0  0  0  0  0
    3.7196    7.4461    0.9420 C   0  0  0  0  0
    3.7408    6.8930   -0.1584 O   0  0  0  0  0
    4.9005    7.9587    1.4877 N   0  0  0  0  0
    4.8808    8.6451    2.6769 C   0  0  0  0  0
    3.7505    8.8385    3.3475 C   0  0  0  0  0
    6.1450    7.6525    0.7817 C   0  0  0  0  0
    6.4767    8.5128   -0.4484 C   0  0  0  0  0
    7.3945    9.5932    0.0958 C   0  0  0  0  0
    7.9863    8.9869    1.3702 C   0  0  0  0  0
    7.2764    7.7668    1.6646 O   0  0  0  0  0
    9.4817    8.7172    1.4024 C   0  0  0  0  0
   10.1958    9.9290    1.2509 O   0  0  0  0  0
   11.7969    9.8845    1.2425 P   0  0  0  0  0
   12.4700   11.2206    1.1942 O   0  0  0  0  0
   12.1379    9.1448    2.6255 O   0  0  0  0  0
   12.2237    8.8312    0.1481 O   0  0  0  0  0
   11.9861    9.0204   -1.4079 P   0  0  0  0  0
   12.4458   10.2722   -2.0522 O   0  0  0  0  0
   12.6788    7.7178   -2.0315 O   0  0  0  0  0
   10.4526    8.6649   -1.6568 O   0  0  0  0  0
    8.3311    9.9952   -0.9128 O   0  0  0  0  0
    5.4101    9.1365   -1.1584 O   0  0  0  0  0
   -0.1481   10.4798    7.0099 H   0  0  0  0  0
    0.0069   11.4548    5.5274 H   0  0  0  0  0
    1.4537   10.9031    6.3624 H   0  0  0  0  0
   -0.5916    9.0613    5.0108 H   0  0  0  0  0
    0.9175    8.5439    5.8201 H   0  0  0  0  0
    0.5391    8.1676    2.7649 H   0  0  0  0  0
    5.8132    9.0095    3.0831 H   0  0  0  0  0
    3.6996    9.3603    4.2924 H   0  0  0  0  0
    6.0931    6.5997    0.4772 H   0  0  0  0  0
    7.0346    7.8996   -1.1688 H   0  0  0  0  0
    6.8162   10.4888    0.3571 H   0  0  0  0  0
    7.7701    9.6851    2.1887 H   0  0  0  0  0
    9.7577    7.9931    0.6314 H   0  0  0  0  0
    9.7420    8.2626    2.3647 H   0  0  0  0  0
   12.9615    9.5120    2.9988 H   0  0  0  0  0
   12.6987    7.7719   -3.0019 H   0  0  0  0  0
    9.8262    9.3940   -1.4271 H   0  0  0  0  0
    7.7654   10.3317   -1.6427 H   0  0  0  0  0
    4.5799    8.6690   -0.9483 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
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084295

>  <PubChem CID>
46831384

>  <Formula>
C11H19N3O12P2

>  <Molecular Weight>
447.230000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-[4-(ethoxyamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H19N3O12P2/c1-2-23-13-7-3-4-14(11(17)12-7)10-9(16)8(15)6(25-10)5-24-28(21,22)26-27(18,19)20/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,21,22)(H,12,13,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1

>  <InChI Key>
GIRDCYBYUOKKAL-PEBGCTIMSA-N

