
 CHEMBL2373945

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.6250    1.3721   -0.8414 C   0  0  0  0  0
   -0.2839    0.8106    0.2233 C   0  0  0  0  0
    0.9284    0.0199   -0.2307 C   0  0  0  0  0
    0.4095   -1.2153   -0.9506 C   0  0  0  0  0
   -0.9815   -1.4458   -0.3150 C   0  0  0  0  0
   -1.5229   -0.0090   -0.1019 C   0  0  0  0  0
   -2.5972    0.0706    0.8725 N   0  0  0  0  0
   -3.9331    0.1311    0.5652 C   0  0  0  0  0
   -4.6855    0.2088    1.6428 N   0  0  0  0  0
   -3.7991    0.1714    2.6976 C   0  0  0  0  0
   -2.4956    0.0734    2.2383 C   0  0  0  0  0
   -1.3786    0.0064    2.9822 N   0  0  0  0  0
   -1.6807    0.1042    4.2926 C   0  0  0  0  0
   -2.8836    0.2219    4.8863 N   0  0  0  0  0
   -3.9769    0.2257    4.0922 C   0  0  0  0  0
   -5.2259    0.3117    4.6905 N   0  0  0  0  0
   -0.3243    0.1629    5.3375 Cl  0  0  0  0  0
   -0.7988   -2.1943    0.8998 O   0  0  0  0  0
    1.2537   -2.3417   -0.7829 O   0  0  0  0  0
    2.1216   -0.1525    0.6792 C   0  0  0  0  0
    2.1144    0.8306    1.7030 O   0  0  0  0  0
    3.2692    0.7007    2.7984 P   0  0  0  0  0
    3.5323   -0.6502    3.3632 O   0  0  0  0  0
    4.5215    1.4508    2.1588 O   0  0  0  0  0
    2.8457    1.7511    3.9251 O   0  0  0  0  0
    0.2715    1.4223   -1.8651 H   0  0  0  0  0
    1.2604    2.2102   -0.5695 H   0  0  0  0  0
   -0.2862    1.3240    1.1742 H   0  0  0  0  0
    0.3152   -1.0114   -2.0233 H   0  0  0  0  0
   -1.6294   -2.0455   -0.9615 H   0  0  0  0  0
   -1.9268    0.3682   -1.0512 H   0  0  0  0  0
   -4.3022    0.1174   -0.4534 H   0  0  0  0  0
   -5.1952    0.6984    5.6244 H   0  0  0  0  0
   -5.9631    0.6267    4.0695 H   0  0  0  0  0
   -0.5175   -1.5792    1.6084 H   0  0  0  0  0
    0.8486   -2.8818   -0.0724 H   0  0  0  0  0
    3.0459   -0.0654    0.0986 H   0  0  0  0  0
    2.0975   -1.1350    1.1605 H   0  0  0  0  0
    4.3526    2.4073    2.1119 H   0  0  0  0  0
    2.3513    1.2934    4.6331 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  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 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373945

>  <PubChem CID>
73347252

>  <Formula>
C12H15ClN5O6P

>  <Molecular Weight>
391.705000

>  <IUPAC Name>
[(1S,2R,3S,4R,5R)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C2C1(C(C(C2N3C=NC4=C3N=C(N=C4N)Cl)O)O)COP(=O)(O)O

>  <Isomeric SMILES>
C1[C@@H]2[C@]1([C@H]([C@H]([C@@H]2N3C=NC4=C3N=C(N=C4N)Cl)O)O)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C12H15ClN5O6P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,8(20)7(6)19)2-24-25(21,22)23/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)(H2,21,22,23)/t4-,6+,7-,8-,12+/m0/s1

>  <InChI Key>
FTSUGKZNIRUKKK-HCLLPVKESA-N

