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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
Names and Synonyms:
1-Methylinosine
N1-Methylinosine
Inosine, 1-methyl-
1-Methylinosine
Identifiers:
SMILES:
Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
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
Key Properties
Melting Point
211-212 °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 | 282.26 g/mol | CAS Common Chemistry |
| 282.25600000000003 g/mol | RDKit | |
| 282.096419548 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.63000000000002 Ų | RDKit |
| LogP | -2.2584999999999993 | RDKit |
| Molar Refractivity | 65.77840000000002 | RDKit |
