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Molecule
Capecitabine
CAS: 154361-50-9 · C15H22FN3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154361-50-9
- Molecular Formula
- C15H22FN3O6
- Molecular Mass
- 359.35 g/mol
Identifiers
CAS Registry Number
154361-50-9
SMILES
CCCCCOC(O)=Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChI Key
GAGWJHPBXLXJQN-UORFTKCHSA-N
InChI
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
Names and Synonyms
- Capecitabine Synonym
- Cytidine, 5′-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]- Synonym
- Carbamic acid, [1-(5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]-, pentyl ester Synonym
- 5′-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine Synonym
- Ro 09-1978/000 Synonym
- Capecitabine Synonym
- Ro 09-1978 Synonym
- 5′-Deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine Synonym
- Xeloda Synonym
- Capecitibine Synonym
- Capecytabine Synonym
- Capiibine Synonym
- Captabin Synonym
- N4-Pentyloxycarbonyl-5′-deoxy-5-fluorocytidine Synonym
- Capacetrine Synonym
- Ecansya Synonym
- Capecitabine Medac Synonym
- Capecitabine Accord Synonym
- Capecitabine Teva Synonym
- Xeltabin Synonym
- Capecitabine SUN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.35 g/mol | CAS Common Chemistry |
| 359.354 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCC)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | Capecitabine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.40000000000002 Ų | RDKit |
| 126.4 Ų | RDKit | |
| 132.94 Ų | chempirical lib | |
| LogP | 0.7737999999999998 | RDKit |
| 0.7738 | RDKit | |
| Molar Refractivity | 85.25340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 359.149263644 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
160
140
120
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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 = 359.35 g/mol. Edit any field — others recompute live.
