
 2-MeS-ATP tetrasodium

 51 49  0  0  0  0  0  0  0  0999 V2000
   -0.5524    3.2339    9.6731 C   0  0  0  0  0
   -1.1080    3.2892    7.9465 S   0  0  0  0  0
    0.3391    2.6358    7.1400 C   0  0  0  0  0
    0.6294    3.1398    5.9177 N   0  0  0  0  0
    1.7803    2.6582    5.4259 C   0  0  0  0  0
    2.5911    1.7074    6.0311 C   0  0  0  0  0
    2.1629    1.1961    7.2650 C   0  0  0  0  0
    1.0400    1.6959    7.8134 N   0  0  0  0  0
    2.8581    0.2209    7.9678 N   0  0  0  0  0
    3.7085    1.4505    5.2650 N   0  0  0  0  0
    3.6145    2.2825    4.2575 C   0  0  0  0  0
    2.4157    2.9566    4.2451 N   0  0  0  0  0
    1.9866    3.7477    3.0949 C   0  0  0  0  0
    1.6729    2.8895    1.8443 C   0  0  0  0  0
    0.2903    2.4474    2.2392 C   0  0  0  0  0
   -0.3429    3.7908    2.6105 C   0  0  0  0  0
    0.7463    4.4501    3.3541 O   0  0  0  0  0
   -0.7996    4.7168    1.4528 C   0  0  0  0  0
   -0.9109    4.0284    0.2015 O   0  0  0  0  0
   -2.3723    3.3148   -0.0199 P   0  0  0  0  0
   -2.4253    2.3378    1.1306 O   0  0  0  0  0
   -3.3691    4.4179   -0.2124 O   0  0  0  0  0
   -2.1217    2.4973   -1.3642 O   0  0  0  0  0
   -1.3792    1.1273   -1.6653 P   0  0  0  0  0
   -1.5504    0.6205   -3.0609 O   0  0  0  0  0
    0.1366    1.2472   -1.2781 O   0  0  0  0  0
   -1.9352    0.0435   -0.5950 O   0  0  0  0  0
   -1.2946   -1.3181   -0.0267 P   0  0  0  0  0
   -0.3869   -0.8184    1.1293 O   0  0  0  0  0
   -2.1881   -2.4417    0.2703 O   0  0  0  0  0
    0.0052   -1.4812   -0.8538 O   0  0  0  0  0
   -0.1524    1.6140    1.1880 O   0  0  0  0  0
    2.4370    1.7175    1.3648 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
   -1.3470    3.6154   10.3213 H   0  0  0  0  0
    0.3320    3.8631    9.8113 H   0  0  0  0  0
   -0.3239    2.2122    9.9903 H   0  0  0  0  0
    2.6052    0.2036    8.9483 H   0  0  0  0  0
    3.8440    0.1656    7.7419 H   0  0  0  0  0
    4.3725    2.4159    3.4983 H   0  0  0  0  0
    2.7751    4.4839    2.9096 H   0  0  0  0  0
    1.6285    3.5501    0.9680 H   0  0  0  0  0
    0.3179    1.7946    3.1178 H   0  0  0  0  0
   -1.1786    3.6509    3.3057 H   0  0  0  0  0
   -0.0910    5.5421    1.3169 H   0  0  0  0  0
   -1.7543    5.1913    1.7166 H   0  0  0  0  0
   -1.1721    1.6882    1.3082 H   0  0  0  0  0
    3.3656    2.0591    1.4449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  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
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
M  CHG  8  22  -1  26  -1  30  -1  31  -1  34   1  35   1  36   1  37   1
M  END

>  <Chemical Name>
2-MeS-ATP tetrasodium

>  <PubChem CID>
91885479

>  <Formula>
C11H14N5Na4O13P3S

>  <Molecular Weight>
641.195000

>  <IUPAC Name>
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C11H18N5O13P3S.4Na/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/t4-,6-,7-,10-;;;;/m1..../s1

>  <InChI Key>
UEEFBRHXFDJPTA-KWIZKVQNSA-J

