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Molecule
2-O-Methylcytosine
CAS: 3289-47-2 · C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3289-47-2
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
3289-47-2
SMILES
COc1nccc(=N)[nH]1
InChI Key
DHYLZDVDOQLEAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
Names and Synonyms
- 2-O-Methylcytosine Systematic Name
- 4-Pyrimidinamine, 2-methoxy- Synonym
- Pyrimidine, 4-amino-2-methoxy- Synonym
- 2-Methoxy-4-pyrimidinamine Synonym
- 2-Methoxycytosine Synonym
- 4-Amino-2-methoxypyrimidine Synonym
- 2-O-Methylcytosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=NC1OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DHYLZDVDOQLEAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | 2-O-Methylcytosine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.76 Ų | RDKit |
| LogP | -0.10223000000000015 | RDKit |
| -0.1022 | RDKit | |
| Molar Refractivity | 30.994400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 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 = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
