
 Poly(2'-methylthioadenylic acid)

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.8508    1.0939    5.9333 C   0  0  0  0  0
    4.2330    1.4152    5.1873 S   0  0  0  0  0
    4.5492    2.9804    4.3934 C   0  0  0  0  0
    3.5040    3.4941    3.7077 N   0  0  0  0  0
    3.8178    4.6630    3.1302 C   0  0  0  0  0
    5.0222    5.3373    3.2061 C   0  0  0  0  0
    6.0356    4.7238    3.9558 C   0  0  0  0  0
    5.7779    3.5288    4.5324 N   0  0  0  0  0
    7.3005    5.2759    4.1172 N   0  0  0  0  0
    4.9726    6.5131    2.4890 N   0  0  0  0  0
    3.7533    6.5488    1.9890 C   0  0  0  0  0
    3.0204    5.4472    2.3431 N   0  0  0  0  0
    1.6687    5.1207    1.9435 C   0  0  0  0  0
    0.6483    5.0406    3.0913 C   0  0  0  0  0
   -0.6373    5.3575    2.3443 C   0  0  0  0  0
   -0.1630    6.4631    1.3955 C   0  0  0  0  0
    1.1859    6.1101    1.0029 O   0  0  0  0  0
   -1.0263    6.6418    0.1524 C   0  0  0  0  0
   -0.6085    7.8084   -0.5455 O   0  0  0  0  0
   -1.3923    8.1533   -1.8939 P   0  0  0  0  0
   -1.5015    7.0801   -2.9175 O   0  0  0  0  0
   -2.7925    8.7306   -1.3914 O   0  0  0  0  0
   -0.6629    9.4754   -2.4064 O   0  0  0  0  0
   -1.0680    4.1890    1.6445 O   0  0  0  0  0
    0.8387    6.0404    4.1010 O   0  0  0  0  0
    5.8131    0.1391    6.4652 H   0  0  0  0  0
    6.1110    1.8746    6.6535 H   0  0  0  0  0
    6.6275    1.0249    5.1659 H   0  0  0  0  0
    8.0034    4.5792    4.3238 H   0  0  0  0  0
    7.5252    5.9714    3.4128 H   0  0  0  0  0
    3.3542    7.3386    1.3630 H   0  0  0  0  0
    1.7139    4.1714    1.3958 H   0  0  0  0  0
    0.6390    4.0556    3.5690 H   0  0  0  0  0
   -1.4456    5.6997    2.9987 H   0  0  0  0  0
   -0.0784    7.4167    1.9319 H   0  0  0  0  0
   -2.0783    6.7577    0.4323 H   0  0  0  0  0
   -0.9196    5.7840   -0.5200 H   0  0  0  0  0
   -3.3377    9.0136   -2.1467 H   0  0  0  0  0
    0.2007    9.2648   -2.8060 H   0  0  0  0  0
   -2.0081    4.3020    1.4168 H   0  0  0  0  0
    1.5736    5.7399    4.6691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  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 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
Poly(2'-methylthioadenylic acid)

>  <PubChem CID>
189762

>  <Formula>
C11H16N5O7PS

>  <Molecular Weight>
393.311000

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

>  <XlogP>
-2.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

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

>  <InChI Std. ID>
InChI=1S/C11H16N5O7PS/c1-25-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
XVTFTCNRRAQHEQ-KQYNXXCUSA-N

