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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
Names and Synonyms:
3′-O-Methyladenosine
Adenosine, 3′-O-methyl-
3′-O-Methyladenosine
NSC 103062
Identifiers:
SMILES:
CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
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
Key Properties
Melting Point
177-178 °C
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 | 281.27 g/mol | CAS Common Chemistry |
| 281.27200000000005 g/mol | RDKit | |
| 281.11240396 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.54 Ų | RDKit |
| LogP | -1.3258999999999996 | RDKit |
| Molar Refractivity | 67.53500000000003 | RDKit |
