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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 Weight:
125.13099999999999 g/mol
Names and Synonyms:
2-O-Methylcytosine
2-O-Methylcytosine
4-Amino-2-methoxypyrimidine
2-Methoxycytosine
2-Methoxy-4-pyrimidinamine
Pyrimidine, 4-amino-2-methoxy-
4-Pyrimidinamine, 2-methoxy-
Identifiers:
SMILES:
COc1nccc(=N)[nH]1
InChI:
InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.13099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.10223000000000015 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC(=NC1OC)N None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DHYLZDVDOQLEAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 174 °C None | Legacy Database |
| cas-name | 2-O-Methylcytosine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.994400000000002 | RDKit |
