Marvin  02260812062D          

 20 22  0  0  1  0            999 V2000
   -0.2169    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  1  0  0  0
  1  4  1  0  0  0  0
  4  6  1  6  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:17509

> <NAME>
5'-S-methyl-5'-thioadenosine

> <DEFINITION>
Adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14605; CHEBI:20494; CHEBI:44181; CHEBI:12064; CHEBI:12771; CHEBI:1966; CHEBI:1986; CHEBI:12055; CHEBI:18175; CHEBI:20491

> <SYNONYM>
Thiomethyladenosine; S-methyl-5'-thioadenosine; S-Methyl-5'-thioadenosine; MTA; Methylthioadenosine; 9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine; 5-Methylthioadenosine; 5'-Methylthioadenosine; 5'-Deoxy-5'-(methylthio)adenosine

> <IUPAC_NAME>
5'-deoxy-5'-(methylsulfanyl)adenosine

> <FORMULA>
C11H15N5O3S

> <MASS>
297.33470

> <MONOISOTOPIC_MASS>
297.08956

> <CHARGE>
0

> <SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

> <INCHI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHIKEY>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
42420

> <CAS_REGISTRY_NUMBER>
2457-80-9

> <REAXYS_REGISTRY_NUMBER>
42420

> <CHEMIDPLUS>
2457-80-9

> <DRUGBANK_ACCESSION>
DB02282

> <KEGG_COMPOUND_ACCESSION>
C00170

> <METACYC_ACCESSION>
5-METHYLTHIOADENOSINE

> <PUBMED_CITATION>
22735334

$$$$