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Molecule
1-Methylinosine
CAS: 2140-73-0 · C11H14N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2140-73-0
- Molecular Formula
- C11H14N4O5
- Molecular Mass
- 282.26 g/mol
Identifiers
CAS Registry Number
2140-73-0
SMILES
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChI Key
WJNGQIYEQLPJMN-IOSLPCCCSA-N
InChI
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- 1-Methylinosine Synonym
- N1-Methylinosine Synonym
- Inosine, 1-methyl- Synonym
- 1-Methylinosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.26 g/mol | CAS Common Chemistry |
| 282.25600000000003 g/mol | RDKit | |
| 282.256 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WJNGQIYEQLPJMN-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | 1-Methylinosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.63000000000002 Ų | RDKit |
| 122.63 Ų | RDKit | |
| LogP | -2.2584999999999993 | RDKit |
| -2.2585 | RDKit | |
| Molar Refractivity | 65.77840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 282.096419548 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 = 282.26 g/mol. Edit any field — others recompute live.
