
 CHEMBL1162179

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.6475    2.5788   -3.0806 C   0  0  0  0  0
    2.2074    1.1669   -3.0755 C   0  0  0  0  0
    3.4446    1.0807   -2.3377 N   0  0  0  0  0
    3.4999    1.0598   -0.9797 C   0  0  0  0  0
    2.5009    1.0340   -0.2656 O   0  0  0  0  0
    4.7333    1.0840   -0.4141 N   0  0  0  0  0
    5.9936    1.0969   -1.0132 C   0  0  0  0  0
    6.1634    1.0396   -2.3617 N   0  0  0  0  0
    7.4275    1.0305   -2.8406 C   0  0  0  0  0
    8.5857    1.0780   -2.1516 N   0  0  0  0  0
    8.3538    1.1631   -0.8307 C   0  0  0  0  0
    7.1251    1.1712   -0.1932 C   0  0  0  0  0
    7.2811    1.2527    1.1760 N   0  0  0  0  0
    8.5838    1.3191    1.3586 C   0  0  0  0  0
    9.2726    1.2694    0.1766 N   0  0  0  0  0
   10.7056    1.2848   -0.0116 C   0  0  0  0  0
   11.2355    2.4351   -0.8584 C   0  0  0  0  0
   12.6568    2.5865   -0.3798 C   0  0  0  0  0
   12.6930    1.9282    1.0060 C   0  0  0  0  0
   11.3686    1.4118    1.2669 O   0  0  0  0  0
   13.6959    0.7737    1.0900 C   0  0  0  0  0
   13.3961   -0.2053    0.1029 O   0  0  0  0  0
   14.2722   -1.5417    0.1396 P   0  0  0  0  0
   15.7372   -1.3816   -0.0594 O   0  0  0  0  0
   13.8208   -2.3312    1.4452 O   0  0  0  0  0
   13.6205   -2.4506   -0.9987 O   0  0  0  0  0
   12.8735    3.9928   -0.2887 O   0  0  0  0  0
   11.5836    4.5575   -0.0535 C   0  0  0  0  0
   10.5839    3.6777   -0.5600 O   0  0  0  0  0
   11.5030    5.9251   -0.6829 C   0  0  0  0  0
   11.7800    7.0625    0.0936 C   0  0  0  0  0
   11.7271    8.3402   -0.4656 C   0  0  0  0  0
   11.4061    8.4981   -1.8114 C   0  0  0  0  0
   11.1403    7.3794   -2.5990 C   0  0  0  0  0
   11.1913    6.1000   -2.0397 C   0  0  0  0  0
    0.7338    2.6246   -3.6809 H   0  0  0  0  0
    2.3713    3.2861   -3.4988 H   0  0  0  0  0
    1.4049    2.9128   -2.0664 H   0  0  0  0  0
    2.4162    0.8405   -4.0991 H   0  0  0  0  0
    1.4808    0.4769   -2.6338 H   0  0  0  0  0
    4.3318    1.1731   -2.8222 H   0  0  0  0  0
    4.7255    1.1039    0.5998 H   0  0  0  0  0
    7.5222    0.9769   -3.9223 H   0  0  0  0  0
    9.0758    1.4009    2.3201 H   0  0  0  0  0
   10.9823    0.3128   -0.4364 H   0  0  0  0  0
   11.1510    2.2537   -1.9339 H   0  0  0  0  0
   13.3965    2.1593   -1.0636 H   0  0  0  0  0
   12.9268    2.6515    1.7952 H   0  0  0  0  0
   13.6292    0.3033    2.0770 H   0  0  0  0  0
   14.7162    1.1396    0.9355 H   0  0  0  0  0
   12.9198   -2.6887    1.3505 H   0  0  0  0  0
   14.2604   -2.5745   -1.7262 H   0  0  0  0  0
   11.4250    4.6325    1.0292 H   0  0  0  0  0
   12.0397    6.9580    1.1449 H   0  0  0  0  0
   11.9385    9.2110    0.1493 H   0  0  0  0  0
   11.3655    9.4930   -2.2470 H   0  0  0  0  0
   10.8929    7.5034   -3.6500 H   0  0  0  0  0
   10.9814    5.2372   -2.6678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162179

>  <PubChem CID>
16739157

>  <Formula>
C20H23N6O8P

>  <Molecular Weight>
506.412000

>  <IUPAC Name>
[(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCNC(=O)NC1=NC=NC2=C1N=CN2C3C4C(C(O3)COP(=O)(O)O)OC(O4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCNC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC(O4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C20H23N6O8P/c1-2-21-20(27)25-16-13-17(23-9-22-16)26(10-24-13)18-15-14(12(32-18)8-31-35(28,29)30)33-19(34-15)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,18-19H,2,8H2,1H3,(H2,28,29,30)(H2,21,22,23,25,27)/t12-,14-,15-,18-,19?/m1/s1

>  <InChI Key>
AYIRSJZCEKDTQS-AHQNTMFBSA-N

