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5-Methylcytosine
CAS: 554-01-8 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-01-8
Molecular Formula:
C5H7N3O
Molecular Mass:
125.13 g/mol
Names and Synonyms:
5-Methylcytosine
2(1H)-Pyrimidinone, 6-amino-5-methyl-
Cytosine, 5-methyl-
2(1H)-Pyrimidinone, 4-amino-5-methyl-
6-Amino-5-methyl-2(1H)-pyrimidinone
5-Methylcytosine
4-Amino-5-methyl-2(1H)-pyrimidinone
4-Amino-2-hydroxy-5-methylpyrimidine
NSC 137776
Identifiers:
SMILES:
Cc1cnc(O)[nH]c1=N
InChI:
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Key Properties
Melting Point
270 °C (decomp)
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 | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.058911844 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Methylcytosine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CC(=C(N)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | 5-Methylcytosine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | -0.09680999999999995 | RDKit |
| Molar Refractivity | 30.844199999999994 | RDKit |
