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Molecule
1-Methyladenosine
CAS: 15763-06-1 · C11H15N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15763-06-1
- Molecular Formula
- C11H15N5O4
- Molecular Mass
- 281.27 g/mol
Identifiers
CAS Registry Number
15763-06-1
SMILES
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N
InChI Key
GFYLSDSUCHVORB-IOSLPCCCSA-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
Names and Synonyms
- 1-Methyladenosine Synonym
- Adenosine, 1-methyl- Synonym
- 9H-Purine, 1,6-dihydro-6-imino-1-methyl-9-β-D-ribofuranosyl- Synonym
- 1-Methyladenosine Synonym
- N1-Methyladenosine Synonym
- NSC 92165 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 | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.41000000000003 Ų | RDKit |
| 129.41 Ų | RDKit | |
| 130.64 Ų | chempirical lib | |
| LogP | -2.139229999999999 | RDKit |
| -2.1392 | RDKit | |
| Molar Refractivity | 65.36310000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 281.11240396000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 281.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N5O4.
