
 gamma-Thio-ATP

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7024    1.0912    0.3853 C   0  0  0  0  0
   -3.6698    1.9592    0.3890 N   0  0  0  0  0
   -2.6850    1.5258    1.1905 C   0  0  0  0  0
   -2.6768    0.3775    1.9644 C   0  0  0  0  0
   -3.8137   -0.4437    1.8844 C   0  0  0  0  0
   -4.8243   -0.0693    1.0663 N   0  0  0  0  0
   -3.9353   -1.6438    2.5760 N   0  0  0  0  0
   -1.4930    0.2659    2.6621 N   0  0  0  0  0
   -0.7939    1.3254    2.3072 C   0  0  0  0  0
   -1.4669    2.1095    1.4070 N   0  0  0  0  0
   -0.9642    3.2716    0.7075 C   0  0  0  0  0
   -1.8255    4.5381    0.8067 C   0  0  0  0  0
   -0.8037    5.6066    0.4463 C   0  0  0  0  0
    0.4812    5.0560    1.0927 C   0  0  0  0  0
    0.3342    3.6231    1.2270 O   0  0  0  0  0
    1.7871    5.3501    0.3580 C   0  0  0  0  0
    1.8210    4.6854   -0.8973 O   0  0  0  0  0
    3.1088    4.9141   -1.8138 P   0  0  0  0  0
    3.5566    6.3285   -1.9712 O   0  0  0  0  0
    4.2312    4.0439   -1.0687 O   0  0  0  0  0
    2.8591    4.0969   -3.1468 O   0  0  0  0  0
    1.7171    4.4249   -4.1943 P   0  0  0  0  0
    1.7507    5.7502   -4.8876 O   0  0  0  0  0
    1.8593    3.2224   -5.2476 O   0  0  0  0  0
    0.3301    4.1070   -3.4929 O   0  0  0  0  0
   -1.0646    4.4865   -4.1480 P   0  0  0  0  0
   -2.6625    3.9791   -3.2108 S   0  0  0  0  0
   -0.9606    6.0310   -4.5431 O   0  0  0  0  0
   -0.9887    3.7971   -5.5974 O   0  0  0  0  0
   -0.7089    5.7533   -0.9702 O   0  0  0  0  0
   -2.3018    4.7998    2.1329 O   0  0  0  0  0
   -5.5439    1.3569   -0.2487 H   0  0  0  0  0
   -4.5780   -2.2752    2.1163 H   0  0  0  0  0
   -3.0389   -2.0216    2.8651 H   0  0  0  0  0
    0.2039    1.5636    2.6558 H   0  0  0  0  0
   -0.8191    2.9756   -0.3389 H   0  0  0  0  0
   -2.6829    4.5200    0.1282 H   0  0  0  0  0
   -1.0409    6.5913    0.8631 H   0  0  0  0  0
    0.5538    5.4443    2.1161 H   0  0  0  0  0
    2.6280    4.9779    0.9539 H   0  0  0  0  0
    1.9085    6.4282    0.2110 H   0  0  0  0  0
    5.0945    4.4953   -1.1015 H   0  0  0  0  0
    1.3998    3.4157   -6.0879 H   0  0  0  0  0
   -0.1443    6.2832   -5.0320 H   0  0  0  0  0
   -1.7805    3.2362   -5.7362 H   0  0  0  0  0
   -1.5760    6.0754   -1.2855 H   0  0  0  0  0
   -3.0485    4.1904    2.2908 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  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 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  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 42  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 43  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
 31 47  1  0  0  0
M  END

>  <Chemical Name>
gamma-Thio-ATP

>  <PubChem CID>
440317

>  <Formula>
C10H16N5O12P3S

>  <Molecular Weight>
523.242000

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

>  <XlogP>
-4.000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

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

>  <InChI Std. ID>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
NLTUCYMLOPLUHL-KQYNXXCUSA-N

