2-Methylthio-N-6-isopentenyladenosine
PubChem CID: 161337
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| Compound Synonyms | 20859-00-1, ms2i6A, 2-Mtia, 2-Methylthio-N-6-isopentenyladenosine, Adenosine, N-(3-methyl-2-butenyl)-2-(methylthio)-, (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((3-methylbut-2-en-1-yl)amino)-2-(methylthio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol, 2-Methyl-thio-N-6-isopentyladenosine, 2-Methylthio-N(6)-isopentenyladenosine, 2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine, N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol, 2-Methylthio-N6-isopentenyladenosine, N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine, 2MSA, 2-Methylthio-N6-(delta2-isopentenyl)adenosine, Ribosyl-2-methylthio-cis-zeatin, SCHEMBL18171845, CHEBI:62875, DTXSID30943113, VZQXUWKZDSEQRR-SDBHATRESA-N, GLXC-20788, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol, N6-Isopentenyl-2-thiomethyladenosine, 2-methylthio-n6-dimethylallyladenosine, AKOS027324350, NM30233, DA-60155, G63068, 2-Methylthio-N6-(.delta.2-isopentenyl)adenosine, N-(3-Methyl-2-butenyl)-2-(methylthio)adenosine, N6-(.delta.2-Isopentenyl)-2-methylthioadenosine, Q27132248, 2-Methylthio-N6-(.gamma.,.gamma.-dimethylallyl)adenosine, 2-methylthio-6-(3,3-dimethylallylamino)-9-b-D-ribofuranosylpurine, N-(3-Methylbut-2-en-1-yl)-2-(methylsulfanyl)-9-pentofuranosyl-9H-purin-6-amine |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Description | 2-methylthio-n6-(delta2-isopentenyl)adenosine, also known as n(6)-(delta(2)-isopentenyl)-2-methylthioadenosine or 2-mtia, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 2-methylthio-n6-(delta2-isopentenyl)adenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methylthio-n6-(delta2-isopentenyl)adenosine can be found in cauliflower, which makes 2-methylthio-n6-(delta2-isopentenyl)adenosine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H23N5O4S |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZQXUWKZDSEQRR-SDBHATRESA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.767 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.83 |
| Synonyms | 2-Methyl-thio-N-6-isopentyladenosine, 2-Methylthio-N-6-isopentenyladenosine, 2-Methylthio-N(6)-isopentenyladenosine, 2-Mtia, Adenosine, N-(3-methyl-2-butenyl)-2-(methylthio)-, N-(3-Methyl-2-butenyl)-2-(methylthio)adenosine, N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine, N6-(D2-Isopentenyl)-2-methylthioadenosine |
| Compound Name | 2-Methylthio-N-6-isopentenyladenosine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 381.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.147 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 381.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.123593446153847 |
| Inchi | InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1 |
| Smiles | CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients