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Molecule
5-Methylcytosine
CAS: 554-01-8 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 554-01-8
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
554-01-8
SMILES
Cc1cnc(O)[nH]c1=N
InChI Key
LRSASMSXMSNRBT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Names and Synonyms
- 5-Methylcytosine Systematic Name
- 2(1H)-Pyrimidinone, 6-amino-5-methyl- Synonym
- Cytosine, 5-methyl- Synonym
- 2(1H)-Pyrimidinone, 4-amino-5-methyl- Synonym
- 6-Amino-5-methyl-2(1H)-pyrimidinone Synonym
- 5-Methylcytosine Synonym
- 4-Amino-5-methyl-2(1H)-pyrimidinone Synonym
- 4-Amino-2-hydroxy-5-methylpyrimidine Synonym
- NSC 137776 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 5-Methylcytosine | CAS Common Chemistry |
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.131 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 |
| 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 |
| -0.0968 | RDKit | |
| Molar Refractivity | 30.844199999999994 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
