
 CHEMBL129841

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.1811   -1.6707    1.7027 C   0  0  0  0  0
    3.2954   -0.8807    2.1699 N   0  0  0  0  0
    4.1199   -0.3264    1.1892 C   0  0  0  0  0
    4.2100   -0.8803   -0.0498 N   0  0  0  0  0
    5.0644   -0.3374   -0.9440 C   0  0  0  0  0
    5.8829    0.7224   -0.7873 N   0  0  0  0  0
    5.7594    1.2380    0.4459 C   0  0  0  0  0
    4.9175    0.8045    1.4572 C   0  0  0  0  0
    5.0439    1.6019    2.5787 N   0  0  0  0  0
    5.9897    2.4614    2.2701 C   0  0  0  0  0
    6.4548    2.2815    0.9927 N   0  0  0  0  0
    7.5296    3.0117    0.3592 C   0  0  0  0  0
    7.1833    4.4524    0.0046 C   0  0  0  0  0
    8.5137    5.1559    0.1792 C   0  0  0  0  0
    9.0736    4.4283    1.4008 C   0  0  0  0  0
    8.6485    3.0542    1.2677 O   0  0  0  0  0
   10.5915    4.4808    1.5466 C   0  0  0  0  0
   10.9573    3.8469    2.7666 O   0  0  0  0  0
   12.5029    3.7722    3.1529 P   0  0  0  0  0
   12.8482    2.9918    4.3735 O   0  0  0  0  0
   13.2611    3.2418    1.8521 O   0  0  0  0  0
   12.9898    5.2874    3.2485 O   0  0  0  0  0
    9.3462    4.9386   -0.9522 O   0  0  0  0  0
    9.1869    5.9010   -2.2196 P   0  0  0  0  0
    7.8611    5.9055   -2.8912 O   0  0  0  0  0
    9.6135    7.3459   -1.6972 O   0  0  0  0  0
   10.4347    5.5309   -3.1350 O   0  0  0  0  0
    1.6105   -2.0307    2.5637 H   0  0  0  0  0
    2.5187   -2.5504    1.1456 H   0  0  0  0  0
    1.5055   -1.0793    1.0751 H   0  0  0  0  0
    3.1047   -0.2026    2.9040 H   0  0  0  0  0
    5.0981   -0.8229   -1.9151 H   0  0  0  0  0
    6.3867    3.2227    2.9312 H   0  0  0  0  0
    7.8599    2.4587   -0.5276 H   0  0  0  0  0
    6.4539    4.8709    0.7076 H   0  0  0  0  0
    6.7589    4.5200   -0.9997 H   0  0  0  0  0
    8.4114    6.2298    0.3628 H   0  0  0  0  0
    8.5971    4.8011    2.3164 H   0  0  0  0  0
   10.9382    5.5179    1.5607 H   0  0  0  0  0
   11.0735    3.9435    0.7238 H   0  0  0  0  0
   13.3193    2.2677    1.8655 H   0  0  0  0  0
   13.7196    5.3578    3.8904 H   0  0  0  0  0
    9.2911    8.0284   -2.3193 H   0  0  0  0  0
   11.2747    5.5855   -2.6439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  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 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129841

>  <PubChem CID>
5311303

>  <Formula>
C11H17N5O9P2

>  <Molecular Weight>
425.231000

>  <IUPAC Name>
[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-2.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1

>  <InChI Key>
CCPLITQNIFLYQB-XLPZGREQSA-N

