
 CHEMBL320073

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.8307    0.7748    0.6605 C   0  0  0  0  0
    2.2914    0.4416    0.6336 C   0  0  0  0  0
    2.8324   -0.3275    1.4142 O   0  0  0  0  0
    2.9321    1.1966   -0.3002 O   0  0  0  0  0
    4.3676    1.0927   -0.3469 C   0  0  0  0  0
    4.9790    2.4622   -0.0214 C   0  0  0  0  0
    4.5786    2.8971    1.4029 C   0  0  0  0  0
    4.8516    4.2842    1.7146 N   0  0  0  0  0
    4.1800    5.3637    1.2086 C   0  0  0  0  0
    4.5854    6.4902    1.7536 N   0  0  0  0  0
    5.5632    6.1235    2.6591 C   0  0  0  0  0
    5.7391    4.7471    2.6445 C   0  0  0  0  0
    6.5870    4.0255    3.3926 N   0  0  0  0  0
    7.2890    4.8274    4.2115 C   0  0  0  0  0
    7.2333    6.1669    4.3433 N   0  0  0  0  0
    6.3613    6.8571    3.5659 C   0  0  0  0  0
    6.3517    8.2406    3.7486 N   0  0  0  0  0
    5.1026    8.9292    3.4937 C   0  0  0  0  0
    8.4052    4.0340    5.2368 Cl  0  0  0  0  0
    6.5008    2.4055   -0.1944 C   0  0  0  0  0
    7.0204    3.7243   -0.2187 O   0  0  0  0  0
    8.5945    3.8695   -0.4629 P   0  0  0  0  0
    9.5014    3.0912    0.4209 O   0  0  0  0  0
    8.7723    3.6355   -2.0310 O   0  0  0  0  0
    8.8452    5.4428   -0.3864 O   0  0  0  0  0
    0.5020    1.1517   -0.3119 H   0  0  0  0  0
    0.6516    1.5346    1.4257 H   0  0  0  0  0
    0.2569   -0.1276    0.8846 H   0  0  0  0  0
    4.6265    0.8005   -1.3708 H   0  0  0  0  0
    4.7620    0.3188    0.3214 H   0  0  0  0  0
    4.5686    3.1979   -0.7263 H   0  0  0  0  0
    5.0720    2.2663    2.1516 H   0  0  0  0  0
    3.5000    2.7826    1.5598 H   0  0  0  0  0
    3.4069    5.2726    0.4559 H   0  0  0  0  0
    6.7853    8.4436    4.6450 H   0  0  0  0  0
    4.8823    8.9738    2.4228 H   0  0  0  0  0
    5.1860    9.9625    3.8461 H   0  0  0  0  0
    4.2651    8.4651    4.0260 H   0  0  0  0  0
    6.7587    1.9161   -1.1401 H   0  0  0  0  0
    6.9683    1.8433    0.6218 H   0  0  0  0  0
    8.4694    4.4213   -2.5198 H   0  0  0  0  0
    9.0382    5.7163    0.5310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320073

>  <PubChem CID>
11811300

>  <Formula>
C12H17ClN5O6P

>  <Molecular Weight>
393.721000

>  <IUPAC Name>
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] acetate

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=O)OCC(CN1C=NC2=C1N=C(N=C2NC)Cl)COP(=O)(O)O

>  <Isomeric SMILES>
CC(=O)OCC(CN1C=NC2=C1N=C(N=C2NC)Cl)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C12H17ClN5O6P/c1-7(19)23-4-8(5-24-25(20,21)22)3-18-6-15-9-10(14-2)16-12(13)17-11(9)18/h6,8H,3-5H2,1-2H3,(H,14,16,17)(H2,20,21,22)

>  <InChI Key>
GRNDXUPUOYPZJB-UHFFFAOYSA-N

