
 2-Mesatp

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2764    2.0818   -2.5996 C   0  0  0  0  0
    5.5604    3.8277   -2.9538 S   0  0  0  0  0
    5.2784    4.4475   -1.3127 C   0  0  0  0  0
    4.0209    4.8547   -1.0384 N   0  0  0  0  0
    3.9194    5.3124    0.2177 C   0  0  0  0  0
    4.9177    5.3698    1.1732 C   0  0  0  0  0
    6.1880    4.9248    0.7767 C   0  0  0  0  0
    6.3416    4.4449   -0.4778 N   0  0  0  0  0
    7.2924    4.9442    1.6161 N   0  0  0  0  0
    4.4275    5.8620    2.3645 N   0  0  0  0  0
    3.1639    6.1441    2.1173 C   0  0  0  0  0
    2.8156    5.8377    0.8295 N   0  0  0  0  0
    1.5374    6.0472    0.1928 C   0  0  0  0  0
    0.5735    4.8536    0.2565 C   0  0  0  0  0
   -0.7411    5.5809    0.0087 C   0  0  0  0  0
   -0.5408    6.8388    0.8711 C   0  0  0  0  0
    0.8656    7.1719    0.8069 O   0  0  0  0  0
   -1.3677    8.0538    0.4741 C   0  0  0  0  0
   -2.7492    7.7615    0.6056 O   0  0  0  0  0
   -3.8213    8.8890    0.2199 P   0  0  0  0  0
   -5.2407    8.5381    0.5126 O   0  0  0  0  0
   -3.3582   10.1574    1.0850 O   0  0  0  0  0
   -3.5161    9.3401   -1.2690 O   0  0  0  0  0
   -3.6348    8.3655   -2.5100 P   0  0  0  0  0
   -3.0721    6.9964   -2.3124 O   0  0  0  0  0
   -5.2075    8.3151   -2.8091 O   0  0  0  0  0
   -3.0882    9.1806   -3.7584 O   0  0  0  0  0
   -1.6127    9.7477   -3.8429 P   0  0  0  0  0
   -1.1515   10.6073   -2.7208 O   0  0  0  0  0
   -0.6778    8.4931   -4.1251 O   0  0  0  0  0
   -1.5744   10.5016   -5.2512 O   0  0  0  0  0
   -0.8123    5.8753   -1.3860 O   0  0  0  0  0
    0.5221    4.2246    1.5438 O   0  0  0  0  0
    5.4329    1.4990   -3.5113 H   0  0  0  0  0
    4.2496    1.9215   -2.2588 H   0  0  0  0  0
    5.9710    1.7218   -1.8355 H   0  0  0  0  0
    8.0230    4.3072    1.3307 H   0  0  0  0  0
    7.0659    5.0112    2.6017 H   0  0  0  0  0
    2.4623    6.5737    2.8226 H   0  0  0  0  0
    1.7288    6.3380   -0.8476 H   0  0  0  0  0
    0.8042    4.0950   -0.4982 H   0  0  0  0  0
   -1.6233    5.0065    0.3086 H   0  0  0  0  0
   -0.7552    6.5853    1.9177 H   0  0  0  0  0
   -1.1389    8.3626   -0.5509 H   0  0  0  0  0
   -1.1066    8.8966    1.1234 H   0  0  0  0  0
   -4.1297   10.6950    1.3410 H   0  0  0  0  0
   -5.4666    7.4793   -3.2409 H   0  0  0  0  0
    0.2684    8.7263   -4.0961 H   0  0  0  0  0
   -1.8577   11.4300   -5.1741 H   0  0  0  0  0
   -1.7421    6.1107   -1.6097 H   0  0  0  0  0
    1.3162    3.6665    1.6327 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  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 46  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 47  1  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
 30 48  1  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
M  END

>  <Chemical Name>
2-Mesatp

>  <PubChem CID>
5310983

>  <Formula>
C11H18N5O13P3S

>  <Molecular Weight>
553.268000

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

>  <XlogP>
-4.900

>  <Hydrogen Bond Donors>
7

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C11H18N5O13P3S/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)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
XNOBOKJVOTYSJV-KQYNXXCUSA-N

