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Molecule
N6-Methyladenosine
CAS: 1867-73-8 · C11H15N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1867-73-8
- Molecular Formula
- C11H15N5O4
- Molecular Mass
- 281.27 g/mol
Identifiers
CAS Registry Number
1867-73-8
SMILES
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
VQAYFKKCNSOZKM-IOSLPCCCSA-N
InChI
InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- N6-Methyladenosine Common Name
- Adenosine, N-methyl- Synonym
- N-Methyladenosine Synonym
- N6-Methyladenosine Synonym
- 6-Methyladenosine Synonym
- 6-Methylaminopurine riboside Synonym
- 6-Methylamino-9-β-D-ribofuranosylpurine Synonym
- 6-Methylaminopurine ribonucleoside Synonym
- NSC 29409 Synonym
- 6-Methylaminopurine D-riboside Synonym
- 9-β-D-Ribofuranosyl-N6-methylaminopurine Synonym
- 2-(Hydroxymethyl)-5-(6-methylaminopurin-9-yl)oxolane-3,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.27 g/mol | CAS Common Chemistry |
| 281.272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N6-Methyladenosine | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)NC)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VQAYFKKCNSOZKM-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | N6-Methyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.55000000000001 Ų | RDKit |
| 125.55 Ų | RDKit | |
| 122.04 Ų | chempirical lib | |
| LogP | -1.5205000000000009 | RDKit |
| -1.5205 | RDKit | |
| Molar Refractivity | 67.87910000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 281.11240396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 281.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N5O4.
