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Molecule
Adenosine, 5′-(4-Methylbenzenesulfonate)
CAS: 5135-30-8 · C17H19N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5135-30-8
- Molecular Formula
- C17H19N5O6S
- Molecular Mass
- 421.44 g/mol
Identifiers
CAS Registry Number
5135-30-8
SMILES
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChI Key
CAXLRAROZXYOHH-LSCFUAHRSA-N
InChI
InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
Names and Synonyms
- Adenosine, 5′-(4-Methylbenzenesulfonate) Systematic Name
- Adenosine, 5′-(4-methylbenzenesulfonate) Synonym
- Adenosine, 5′-p-toluenesulfonate Synonym
- 5′-Tosyladenosine Synonym
- 5′-O-Tosyladenosine Synonym
- 5′-O-Toluenesulfonyladenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.44 g/mol | CAS Common Chemistry |
| 421.4350000000001 g/mol | RDKit | |
| 421.435 g/mol | RDKit | |
| 422.436 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)C4=CC=C(C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAXLRAROZXYOHH-LSCFUAHRSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | Adenosine, 5′-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 162.68 Ų | RDKit |
| LogP | -0.25838000000000005 | RDKit |
| -0.2584 | RDKit | |
| Molar Refractivity | 99.9758 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 421.105604328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 421.44 g/mol. Edit any field — others recompute live.
