
 Adpbetas

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.3926    0.2067   -1.5754 C   0  0  0  0  0
   -1.4133    1.0277   -1.1376 N   0  0  0  0  0
   -1.2521    0.9049    0.1891 C   0  0  0  0  0
   -1.9691    0.0930    1.0548 C   0  0  0  0  0
   -2.9630   -0.7160    0.4789 C   0  0  0  0  0
   -3.1690   -0.6329   -0.8558 N   0  0  0  0  0
   -3.7608   -1.5825    1.2147 N   0  0  0  0  0
   -1.5502    0.2771    2.3558 N   0  0  0  0  0
   -0.5728    1.1586    2.2749 C   0  0  0  0  0
   -0.3529    1.5591    0.9851 N   0  0  0  0  0
    0.6075    2.5333    0.5155 C   0  0  0  0  0
    0.0274    3.9421    0.2969 C   0  0  0  0  0
    1.2771    4.7909    0.4785 C   0  0  0  0  0
    1.9616    4.0553    1.6388 C   0  0  0  0  0
    1.6986    2.6488    1.4585 O   0  0  0  0  0
    3.4582    4.3093    1.7568 C   0  0  0  0  0
    3.6816    5.6937    1.9674 O   0  0  0  0  0
    5.1874    6.2402    2.0106 P   0  0  0  0  0
    5.3275    7.6736    2.3898 O   0  0  0  0  0
    5.8718    5.3009    3.1157 O   0  0  0  0  0
    5.8814    5.7832    0.6611 O   0  0  0  0  0
    5.7289    6.5041   -0.7429 P   0  0  0  0  0
    6.5813    8.1936   -1.0497 S   0  0  0  0  0
    6.3038    5.3896   -1.7498 O   0  0  0  0  0
    4.1784    6.3937   -1.1080 O   0  0  0  0  0
    2.0706    4.7706   -0.7173 O   0  0  0  0  0
   -0.9224    4.3372    1.2940 O   0  0  0  0  0
   -2.5859    0.2244   -2.6440 H   0  0  0  0  0
   -4.6275   -1.8057    0.7441 H   0  0  0  0  0
   -3.7999   -1.3613    2.2032 H   0  0  0  0  0
   -0.0001    1.5406    3.1110 H   0  0  0  0  0
    1.0481    2.1481   -0.4118 H   0  0  0  0  0
   -0.4355    4.0488   -0.6885 H   0  0  0  0  0
    1.0723    5.8340    0.7429 H   0  0  0  0  0
    1.4747    4.3478    2.5786 H   0  0  0  0  0
    3.9853    3.9678    0.8598 H   0  0  0  0  0
    3.8614    3.7375    2.5988 H   0  0  0  0  0
    6.0206    5.8140    3.9331 H   0  0  0  0  0
    7.1398    5.6957   -2.1560 H   0  0  0  0  0
    3.8249    5.4792   -1.0849 H   0  0  0  0  0
    1.6330    5.3929   -1.3356 H   0  0  0  0  0
   -1.7486    3.8419    1.1414 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 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 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
 26 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
Adpbetas

>  <PubChem CID>
5310996

>  <Formula>
C10H15N5O9P2S

>  <Molecular Weight>
443.264000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate

>  <XlogP>
-2.900

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
HCIKUKNAJRJFOW-KQYNXXCUSA-N

