
 CHEMBL3706409

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.0043   -2.7502   -1.5954 C   0  0  0  0  0
    2.6001   -1.4726   -2.1840 C   0  0  0  0  0
    1.4762   -0.4285   -2.2694 C   0  0  0  0  0
    0.0001   -1.3890   -2.7735 S   0  0  0  0  0
    0.7116   -3.0252   -2.3662 C   0  0  0  0  0
   -0.2156   -3.8899   -1.6643 N   0  0  0  0  0
   -0.9098   -3.6019   -0.5161 C   0  0  0  0  0
   -1.7044   -4.5889   -0.1574 N   0  0  0  0  0
   -1.5147   -5.5587   -1.1184 C   0  0  0  0  0
   -0.5814   -5.1499   -2.0573 C   0  0  0  0  0
   -0.1519   -5.8397   -3.1270 N   0  0  0  0  0
   -0.7776   -7.0321   -3.2114 C   0  0  0  0  0
   -1.7161   -7.5495   -2.3888 N   0  0  0  0  0
   -2.0946   -6.8235   -1.3130 C   0  0  0  0  0
   -3.0686   -7.3485   -0.4702 N   0  0  0  0  0
    1.2165    0.3435   -0.9707 C   0  0  0  0  0
    0.8895   -0.5070    0.1155 O   0  0  0  0  0
    0.3737    0.2094    1.4516 P   0  0  0  0  0
    1.3294    1.1325    2.1171 O   0  0  0  0  0
   -1.0182    0.8772    1.0599 O   0  0  0  0  0
   -0.0857   -1.0071    2.3727 O   0  0  0  0  0
    3.0897   -1.8038   -3.4864 O   0  0  0  0  0
    4.1567   -0.8402   -4.1818 P   0  0  0  0  0
    5.3440   -0.4594   -3.3676 O   0  0  0  0  0
    4.5712   -1.6009   -5.5196 O   0  0  0  0  0
    3.3225    0.3728   -4.7861 O   0  0  0  0  0
    2.6907   -3.5978   -1.7156 H   0  0  0  0  0
    1.8289   -2.6465   -0.5196 H   0  0  0  0  0
    3.4376   -1.1216   -1.5713 H   0  0  0  0  0
    1.6662    0.3007   -3.0582 H   0  0  0  0  0
    0.9549   -3.5014   -3.3228 H   0  0  0  0  0
   -0.8115   -2.6592    0.0082 H   0  0  0  0  0
   -0.4952   -7.6578   -4.0536 H   0  0  0  0  0
   -3.6476   -8.0242   -0.9514 H   0  0  0  0  0
   -3.5439   -6.6301    0.0670 H   0  0  0  0  0
    0.4041    1.0627   -1.1289 H   0  0  0  0  0
    2.1127    0.9137   -0.7014 H   0  0  0  0  0
   -1.3808    1.4001    1.7977 H   0  0  0  0  0
    0.6461   -1.3388    2.9241 H   0  0  0  0  0
    5.5437   -1.6690   -5.5763 H   0  0  0  0  0
    2.7372    0.0668   -5.5040 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3706409

>  <PubChem CID>
100966982

>  <Formula>
C10H15N5O8P2S

>  <Molecular Weight>
427.265000

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

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(C(SC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)OP(=O)(O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H](S[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O8P2S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(23-25(19,20)21)6(26-7)2-22-24(16,17)18/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1

>  <InChI Key>
HEYHWCIASKGSFO-RRKCRQDMSA-N

