
 CHEMBL386096

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.7895   -0.8241    2.3520 C   0  0  0  0  0
    2.2097   -0.4818    2.0267 C   0  0  0  0  0
    3.2461   -0.8809    2.7678 C   0  0  0  0  0
    4.6111   -0.4768    2.3841 C   0  0  0  0  0
    5.5326   -0.7347    3.1637 O   0  0  0  0  0
    4.7521    0.2039    1.1916 N   0  0  0  0  0
    3.6715    0.6745    0.4719 C   0  0  0  0  0
    3.7532    1.4004   -0.5170 O   0  0  0  0  0
    2.4342    0.2905    0.9212 N   0  0  0  0  0
    6.0798    0.5520    0.7212 C   0  0  0  0  0
    6.8440    1.6252    1.5306 C   0  0  0  0  0
    8.2913    1.1662    1.3922 C   0  0  0  0  0
    8.1564   -0.3585    1.3004 C   0  0  0  0  0
    6.8838   -0.6423    0.6869 O   0  0  0  0  0
    9.2542   -1.0847    0.5301 C   0  0  0  0  0
    9.1664   -0.7536   -0.8446 O   0  0  0  0  0
   10.4393   -0.9830   -1.7763 P   0  0  0  0  0
   11.7201   -0.4076   -1.2665 O   0  0  0  0  0
   10.5171   -2.5755   -1.9188 O   0  0  0  0  0
   10.0109   -0.4747   -3.2167 O   0  0  0  0  0
    9.6462    1.0554   -3.4181 P   0  0  0  0  0
    8.6584    1.6478   -2.4703 O   0  0  0  0  0
   11.0439    1.8213   -3.4779 O   0  0  0  0  0
    9.1634    1.1468   -4.9384 O   0  0  0  0  0
    8.9335    1.7670    0.2711 O   0  0  0  0  0
    6.4978    1.6953    2.9200 O   0  0  0  0  0
    0.2029    0.0868    2.5098 H   0  0  0  0  0
    0.7156   -1.4305    3.2612 H   0  0  0  0  0
    0.3365   -1.3931    1.5336 H   0  0  0  0  0
    3.1460   -1.4775    3.6655 H   0  0  0  0  0
    1.6565    0.6244    0.3626 H   0  0  0  0  0
    6.0365    0.8859   -0.3224 H   0  0  0  0  0
    6.6699    2.6209    1.1103 H   0  0  0  0  0
    8.8924    1.4309    2.2686 H   0  0  0  0  0
    8.1079   -0.7699    2.3158 H   0  0  0  0  0
    9.1116   -2.1672    0.6119 H   0  0  0  0  0
   10.2393   -0.8264    0.9310 H   0  0  0  0  0
   11.4024   -2.9051   -1.6800 H   0  0  0  0  0
   11.4443    1.9611   -2.5968 H   0  0  0  0  0
    8.6782    1.9756   -5.1001 H   0  0  0  0  0
    8.4832    1.5076   -0.5624 H   0  0  0  0  0
    6.4331    0.7795    3.2676 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL386096

>  <PubChem CID>
11993883

>  <Formula>
C10H16N2O12P2

>  <Molecular Weight>
418.188000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=CC(=O)N(C(=O)N1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CC1=CC(=O)N(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O12P2/c1-4-2-6(13)12(10(16)11-4)9-8(15)7(14)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,16)(H,20,21)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
AZLXOEYOOFJHLI-ZOQUXTDFSA-N

