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5-Methyl-2′-Deoxycytidine
CAS: 838-07-3 | C10H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
838-07-3
Molecular Formula:
C10H15N3O4
Molecular Mass:
241.25 g/mol
Names and Synonyms:
5-Methyl-2′-Deoxycytidine
Cytidine, 2′-deoxy-5-methyl-
2′-Deoxy-5-methylcytidine
5-Methyl-2′-deoxycytidine
5-Methyldeoxycytidine
2′-Deoxy-5′-methylcytidine
Identifiers:
SMILES:
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)nc1=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
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 | 241.25 g/mol | CAS Common Chemistry |
| 241.24699999999999 g/mol | RDKit | |
| 241.10625596 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59 Ų | RDKit |
| LogP | -0.9827100000000002 | RDKit |
| Molar Refractivity | 56.103100000000026 | RDKit |
