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1-Methyladenosine
CAS: 15763-06-1 | C11H15N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15763-06-1
Molecular Formula:
C11H15N5O4
Molecular Mass:
281.27 g/mol
Names and Synonyms:
1-Methyladenosine
Adenosine, 1-methyl-
9H-Purine, 1,6-dihydro-6-imino-1-methyl-9-β-D-ribofuranosyl-
1-Methyladenosine
N1-Methyladenosine
NSC 92165
Identifiers:
SMILES:
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N
InChI:
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
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 |
| 281.272 g/mol | RDKit | |
| 281.11240396000005 g/mol | RDKit | |
| Canonical SMILES | N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N | CAS Common Chemistry |
| Name | 1-Methyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.41000000000003 Ų | RDKit |
| LogP | -2.139229999999999 | RDKit |
| Molar Refractivity | 65.36310000000003 | RDKit |
