
 [33P]2-methylthio-ADP

 46 48  0  0  0  0  0  0  0  0999 V2000
    7.1761    0.7811    3.3292 C   0  0  0  0  0
    5.4667    0.6311    3.8938 S   0  0  0  0  0
    5.1016    2.3634    4.0450 C   0  0  0  0  0
    4.0652    2.8101    3.3048 N   0  0  0  0  0
    3.8666    4.1238    3.4804 C   0  0  0  0  0
    4.5741    4.9747    4.3098 C   0  0  0  0  0
    5.6263    4.4024    5.0416 C   0  0  0  0  0
    5.8694    3.0802    4.8958 N   0  0  0  0  0
    6.4174    5.1236    5.9282 N   0  0  0  0  0
    4.0598    6.2513    4.2526 N   0  0  0  0  0
    3.0647    6.1746    3.3908 C   0  0  0  0  0
    2.9061    4.9058    2.8989 N   0  0  0  0  0
    1.9363    4.4471    1.9249 C   0  0  0  0  0
    1.0662    3.2542    2.3678 C   0  0  0  0  0
   -0.1863    3.4861    1.5361 C   0  0  0  0  0
   -0.3041    5.0115    1.6250 C   0  0  0  0  0
    1.0402    5.5344    1.5808 O   0  0  0  0  0
   -1.1488    5.6588    0.5372 C   0  0  0  0  0
   -2.4885    5.2148    0.6546 O   0  0  0  0  0
   -3.5969    5.8012   -0.3445 P   0  0  0  0  0
   -4.9960    5.3943   -0.0323 O   0  0  0  0  0
   -3.4257    7.3877   -0.1746 O   0  0  0  0  0
   -3.0890    5.5298   -1.8227 O   0  0  0  0  0
   -2.9857    4.0634   -2.4075 P   0  0  0  0  0
   -2.1743    3.0905   -1.6230 O   0  0  0  0  0
   -4.4765    3.6098   -2.7283 O   0  0  0  0  0
   -2.4191    4.2965   -3.8831 O   0  0  0  0  0
    0.0553    3.0388    0.1999 O   0  0  0  0  0
    0.7093    3.2998    3.7565 O   0  0  0  0  0
    7.5754   -0.2167    3.1284 H   0  0  0  0  0
    7.8016    1.2552    4.0903 H   0  0  0  0  0
    7.2244    1.3640    2.4048 H   0  0  0  0  0
    6.8355    4.5318    6.6345 H   0  0  0  0  0
    5.9819    5.9849    6.2422 H   0  0  0  0  0
    2.4321    7.0010    3.0896 H   0  0  0  0  0
    2.4920    4.2044    1.0109 H   0  0  0  0  0
    1.5470    2.2928    2.1601 H   0  0  0  0  0
   -1.0697    2.9771    1.9350 H   0  0  0  0  0
   -0.7172    5.2806    2.6062 H   0  0  0  0  0
   -0.7564    5.4253   -0.4584 H   0  0  0  0  0
   -1.1062    6.7477    0.6469 H   0  0  0  0  0
   -4.1799    7.7418    0.3343 H   0  0  0  0  0
   -4.5267    2.7201   -3.1198 H   0  0  0  0  0
   -1.4490    4.3814   -3.9012 H   0  0  0  0  0
   -0.8157    2.9159   -0.2415 H   0  0  0  0  0
    1.4645    2.9297    4.2532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  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
 28 45  1  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
[33P]2-methylthio-ADP

>  <PubChem CID>
73755009

>  <Formula>
C11H17N5O10P2S

>  <Molecular Weight>
477.285000

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

>  <XlogP>
-3.800

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[33P](=O)(O)O[33P](=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/i27+2,28+2

>  <InChI Key>
WLMZTKAZJUWXCB-JLOOSCHCSA-N

