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Molecule
Dideoxycytidine
CAS: 7481-89-2 · C9H13N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7481-89-2
- Molecular Formula
- C9H13N3O3
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
7481-89-2
SMILES
N=c1ccn([C@H]2CC[C@@H](CO)O2)c(O)n1
InChI Key
WREGKURFCTUGRC-POYBYMJQSA-N
InChI
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
Names and Synonyms
- Dideoxycytidine Common Name
- Cytidine, 2′,3′-dideoxy- Synonym
- 2′,3′-Dideoxycytidine Synonym
- NSC 606170 Synonym
- ddC Synonym
- Dideoxycytidine Synonym
- Ro 24-2027/000 Synonym
- Zalcitabine Synonym
- D 2C Synonym
- Hivid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.22099999999998 g/mol | RDKit | |
| 211.221 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C | CAS Common Chemistry |
| Name | Dideoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.36000000000001 Ų | RDKit |
| 91.36 Ų | RDKit | |
| 86.05 Ų | chempirical lib | |
| LogP | -0.26193000000000033 | RDKit |
| -0.2619 | RDKit | |
| Molar Refractivity | 49.97630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 211.095691276 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
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 = 211.22 g/mol. Edit any field — others recompute live.
