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Molecule
2′-Deoxycytidine Hydrochloride
CAS: 3992-42-5 · C9H14ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3992-42-5
- Molecular Formula
- C9H14ClN3O4
- Molecular Mass
- 263.68 g/mol
Identifiers
CAS Registry Number
3992-42-5
SMILES
Cl.N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
InChI Key
LTKCXZGFJFAPLY-OERIEOFYSA-N
InChI
InChI=1S/C9H13N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H/t5-,6+,8+;/m0./s1
Names and Synonyms
- 2′-Deoxycytidine Hydrochloride Synonym
- Cytidine, 2′-deoxy-, hydrochloride (1:1) Synonym
- Cytidine, 2′-deoxy-, monohydrochloride Synonym
- 2′-Deoxycytidine hydrochloride Synonym
- 2′-Deoxycytidine monohydrochloride Synonym
- Deoxycytidine hydrochloride Synonym
- NSC 83251 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.68 g/mol | CAS Common Chemistry |
| 263.681 g/mol | RDKit | |
| 263.678 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(N)C=CN1C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H/t5-,6+,8+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTKCXZGFJFAPLY-OERIEOFYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 2′-Deoxycytidine hydrochloride | 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 | 111.59000000000002 Ų | RDKit |
| 111.59 Ų | RDKit | |
| 106.28 Ų | chempirical lib | |
| LogP | -0.8693300000000004 | RDKit |
| -0.8693 | RDKit | |
| Molar Refractivity | 58.61410000000003 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 263.067283608 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 |
|---|
200 ppm
180
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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.
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MW = 263.68 g/mol. Edit any field — others recompute live.
