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Molecule
5-Methylcytidine
CAS: 2140-61-6 · C10H15N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2140-61-6
- Molecular Formula
- C10H15N3O5
- Molecular Mass
- 257.25 g/mol
Identifiers
CAS Registry Number
2140-61-6
SMILES
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)nc1=N
InChI Key
ZAYHVCMSTBRABG-JXOAFFINSA-N
InChI
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1
Names and Synonyms
- 5-Methylcytidine Synonym
- Cytidine, 5-methyl- Synonym
- 5-Methylcytidine Synonym
- NSC 363933 Synonym
- 3: PN: US20060035254 PAGE: 63 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.25 g/mol | CAS Common Chemistry |
| 257.246 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Methylcytidine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAYHVCMSTBRABG-JXOAFFINSA-N | CAS Common Chemistry |
| Melting Point | 213 °C (decomp) | CAS Common Chemistry |
| Name | 5-Methylcytidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.82000000000002 Ų | RDKit |
| 131.82 Ų | RDKit | |
| 126.51 Ų | chempirical lib | |
| LogP | -2.01191 | RDKit |
| -2.0119 | RDKit | |
| Molar Refractivity | 57.49290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 257.10117058000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 257.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N3O5.
