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Molecule
5′-Methylthioadenosine
CAS: 2457-80-9 · C11H15N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2457-80-9
- Molecular Formula
- C11H15N5O3S
- Molecular Mass
- 297.34 g/mol
Identifiers
CAS Registry Number
2457-80-9
SMILES
CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI Key
WUUGFSXJNOTRMR-IOSLPCCCSA-N
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
Names and Synonyms
- 5′-Methylthioadenosine Synonym
- Adenosine, 5′-S-methyl-5′-thio- Synonym
- 5′-S-Methyl-5′-thioadenosine Synonym
- 5′-(Methylthio)-5′-deoxyadenosine Synonym
- 5′-(Methylthio)adenosine Synonym
- β-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio- Synonym
- 5′-Deoxy-5′-(methylthio)adenosine Synonym
- 5′-S-Methylthioadenosine Synonym
- Vitamin L2 Synonym
- 5′-Deoxy(methylthio)adenosine Synonym
- NSC 335422 Synonym
- 5-Deoxy-5-methylthioadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.34 g/mol | CAS Common Chemistry |
| 297.34000000000003 g/mol | RDKit | |
| 298.341 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5%E2%80%B2-Methylthioadenosine | CAS Common Chemistry |
| Canonical SMILES | OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 5′-(Methylthio)adenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| 119.31 Ų | RDKit | |
| LogP | -0.6093000000000002 | RDKit |
| -0.6093 | RDKit | |
| Molar Refractivity | 74.04100000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| Exact Mass | 297.08956034 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 297.34 g/mol. Edit any field — others recompute live.
