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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
Names and Synonyms:
5′-Methylthioadenosine
Adenosine, 5′-S-methyl-5′-thio-
5′-S-Methyl-5′-thioadenosine
5′-(Methylthio)-5′-deoxyadenosine
5′-(Methylthio)adenosine
β-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-
5′-Deoxy-5′-(methylthio)adenosine
5′-S-Methylthioadenosine
Vitamin L2
5′-Deoxy(methylthio)adenosine
NSC 335422
5-Deoxy-5-methylthioadenosine
Identifiers:
SMILES:
CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
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
Key Properties
Melting Point
205 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.34 g/mol | CAS Common Chemistry |
| 297.34000000000003 g/mol | RDKit | |
| 297.08956034 g/mol | RDKit | |
| 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 |
| 5′-Methylthioadenosine | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| LogP | -0.6093000000000002 | RDKit |
| Molar Refractivity | 74.04100000000001 | RDKit |
