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2′-Deoxy-N6-Methyladenosine
CAS: 2002-35-9 | C11H15N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2002-35-9
Molecular Formula:
C11H15N5O3
Molecular Mass:
265.27 g/mol
Names and Synonyms:
2′-Deoxy-N6-Methyladenosine
Adenosine, 2′-deoxy-N-methyl-
2′-Deoxy-N-methyladenosine
6-(Methylamino)purine deoxyriboside
2′-Deoxy-N6-methyladenosine
N6-Methyl-2′-deoxyadenosine
N6-Methyldeoxyadenosine
Identifiers:
SMILES:
CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChI:
InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1
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 | 265.27 g/mol | CAS Common Chemistry |
| 265.273 g/mol | RDKit | |
| 265.11748934 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)NC)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYSDOYRQWBDGQQ-XLPZGREQSA-N | CAS Common Chemistry |
| Name | 2′-Deoxy-N6-methyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.32000000000001 Ų | RDKit |
| LogP | -0.49130000000000024 | RDKit |
| Molar Refractivity | 66.48930000000001 | RDKit |
