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N6-Dimethyladenosine
CAS: 2620-62-4 | C12H17N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2620-62-4
Molecular Formula:
C12H17N5O4
Molecular Mass:
295.30 g/mol
Names and Synonyms:
N6-Dimethyladenosine
Adenosine, N,N-dimethyl-
N,N-Dimethyladenosine
6-(Dimethylamino)purine riboside
6-(Dimethylamino)purine ribonucleoside
6-Dimethylaminopurine D-riboside
6-Dimethylamino-9-(β-D-ribofuranosyl)purine
N6-Dimethyladenosine
N6,N6-Dimethyladenosine
Identifiers:
SMILES:
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
Key Properties
Melting Point
183-184 °C @ Solvent: Acetone
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 | 295.30 g/mol | CAS Common Chemistry |
| 295.299 g/mol | RDKit | |
| 295.128054024 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WVGPGNPCZPYCLK-WOUKDFQISA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | N6-Dimethyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.76000000000002 Ų | RDKit |
| LogP | -1.4962000000000002 | RDKit |
| Molar Refractivity | 72.65940000000002 | RDKit |
