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Molecule
N2,N2-Dimethylguanosine
CAS: 2140-67-2 · C12H17N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2140-67-2
- Molecular Formula
- C12H17N5O5
- Molecular Mass
- 311.30 g/mol
Identifiers
CAS Registry Number
2140-67-2
SMILES
CN(C)c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChI Key
RSPURTUNRHNVGF-IOSLPCCCSA-N
InChI
InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- N2,N2-Dimethylguanosine Synonym
- Guanosine, N,N-dimethyl- Synonym
- N,N-Dimethylguanosine Synonym
- 2,2-Dimethylguanosine Synonym
- 2-Dimethylamino-6-oxypurine riboside Synonym
- N2,N2-Dimethylguanosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.30 g/mol | CAS Common Chemistry |
| 311.29800000000006 g/mol | RDKit | |
| 311.298 g/mol | RDKit | |
| 312.306 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC2=C1N=CN2C3OC(CO)C(O)C3O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RSPURTUNRHNVGF-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C (decomp) | CAS Common Chemistry |
| Name | N2,N2-Dimethylguanosine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.99 Ų | RDKit |
| 141.91 Ų | chempirical lib | |
| LogP | -1.7906000000000002 | RDKit |
| -1.7906 | RDKit | |
| Molar Refractivity | 74.3242 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 311.122968644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 311.30 g/mol. Edit any field — others recompute live.
