Back to Search
Molecule
3′-O-Methyladenosine
CAS: 10300-22-8 · C11H15N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10300-22-8
- Molecular Formula
- C11H15N5O4
- Molecular Mass
- 281.27 g/mol
Identifiers
CAS Registry Number
10300-22-8
SMILES
CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChI Key
RYAFZRROCNNRFK-IOSLPCCCSA-N
InChI
InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- 3′-O-Methyladenosine Synonym
- Adenosine, 3′-O-methyl- Synonym
- 3′-O-Methyladenosine Synonym
- NSC 103062 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.27 g/mol | CAS Common Chemistry |
| 281.27200000000005 g/mol | RDKit | |
| 281.272 g/mol | RDKit | |
| 282.28 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYAFZRROCNNRFK-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | 3′-O-Methyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.54 Ų | RDKit |
| 134.02 Ų | chempirical lib | |
| LogP | -1.3258999999999996 | RDKit |
| -1.3259 | RDKit | |
| Molar Refractivity | 67.53500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 281.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N5O4.
