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Molecule
2′-Deoxy-N6-Methyladenosine
CAS: 2002-35-9 · C11H15N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2002-35-9
- Molecular Formula
- C11H15N5O3
- Molecular Mass
- 265.27 g/mol
Identifiers
CAS Registry Number
2002-35-9
SMILES
CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
DYSDOYRQWBDGQQ-XLPZGREQSA-N
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
Names and Synonyms
- 2′-Deoxy-N6-Methyladenosine Systematic Name
- Adenosine, 2′-deoxy-N-methyl- Synonym
- 2′-Deoxy-N-methyladenosine Synonym
- 6-(Methylamino)purine deoxyriboside Synonym
- 2′-Deoxy-N6-methyladenosine Synonym
- N6-Methyl-2′-deoxyadenosine Synonym
- N6-Methyldeoxyadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.27 g/mol | CAS Common Chemistry |
| 265.273 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.32000000000001 Ų | RDKit |
| 105.32 Ų | RDKit | |
| 101.81 Ų | chempirical lib | |
| LogP | -0.49130000000000024 | RDKit |
| -0.4913 | RDKit | |
| Molar Refractivity | 66.48930000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 265.11748934 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 265.27 g/mol. Edit any field — others recompute live.
