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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 Weight:
125.13099999999999 g/mol
Names and Synonyms:
5-Methylcytosine
NSC 137776
4-Amino-2-hydroxy-5-methylpyrimidine
4-Amino-5-methyl-2(1H)-pyrimidinone
5-Methylcytosine
6-Amino-5-methyl-2(1H)-pyrimidinone
2(1H)-Pyrimidinone, 4-amino-5-methyl-
Cytosine, 5-methyl-
2(1H)-Pyrimidinone, 6-amino-5-methyl-
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)
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 | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.09680999999999995 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5-Methylcytosine None | Legacy Database |
| cas-canonical-smile | O=C1N=CC(=C(N)N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=LRSASMSXMSNRBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 270 °C (decomp) None | Legacy Database |
| cas-name | 5-Methylcytosine None | Legacy Database |
| wikipedia-name | 5-Methylcytosine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.844199999999994 | RDKit |
