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Molecule
2-Amino-3′-O-Methyladenosine
CAS: 80791-88-4 · C11H16N6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80791-88-4
- Molecular Formula
- C11H16N6O4
- Molecular Mass
- 296.29 g/mol
Identifiers
CAS Registry Number
80791-88-4
SMILES
CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)[nH]c(=N)nc32)O[C@@H]1CO
InChI Key
DKDQFJWVNWYVPR-KQYNXXCUSA-N
InChI
InChI=1S/C11H16N6O4/c1-20-7-4(2-18)21-10(6(7)19)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Names and Synonyms
- 2-Amino-3′-O-Methyladenosine Synonym
- Adenosine, 2-amino-3′-O-methyl- Synonym
- 2-Amino-3′-O-methyladenosine Synonym
- 3′-O-Methyl-2,6-diaminopurine riboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.29 g/mol | CAS Common Chemistry |
| 296.28700000000003 g/mol | RDKit | |
| 296.287 g/mol | RDKit | |
| 297.295 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC(=NC32)N)N)C(O)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N6O4/c1-20-7-4(2-18)21-10(6(7)19)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKDQFJWVNWYVPR-KQYNXXCUSA-N | CAS Common Chemistry |
| Name | 2-Amino-3′-O-methyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 155.29 Ų | RDKit |
| 145.66 Ų | chempirical lib | |
| LogP | -1.9133299999999986 | RDKit |
| -1.9133 | RDKit | |
| Molar Refractivity | 69.9454 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| Exact Mass | 296.123302992 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
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MW = 296.29 g/mol. Edit any field — others recompute live.
