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Molecule
5-Methyl-2′-Deoxycytidine
CAS: 838-07-3 · C10H15N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 838-07-3
- Molecular Formula
- C10H15N3O4
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
838-07-3
SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)nc1=N
InChI Key
LUCHPKXVUGJYGU-XLPZGREQSA-N
InChI
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1
Names and Synonyms
- 5-Methyl-2′-Deoxycytidine Synonym
- Cytidine, 2′-deoxy-5-methyl- Synonym
- 2′-Deoxy-5-methylcytidine Synonym
- 5-Methyl-2′-deoxycytidine Synonym
- 5-Methyldeoxycytidine Synonym
- 2′-Deoxy-5′-methylcytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.24699999999999 g/mol | RDKit | |
| 241.247 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUCHPKXVUGJYGU-XLPZGREQSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2′-deoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59 Ų | RDKit |
| 106.28 Ų | chempirical lib | |
| LogP | -0.9827100000000002 | RDKit |
| -0.9827 | RDKit | |
| Molar Refractivity | 56.103100000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 241.10625596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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 = 241.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N3O4.
