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Molecule
Clofarabine
CAS: 123318-82-1 · C10H11ClFN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123318-82-1
- Molecular Formula
- C10H11ClFN5O3
- Molecular Mass
- 303.68 g/mol
Identifiers
CAS Registry Number
123318-82-1
SMILES
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChI Key
WDDPHFBMKLOVOX-AYQXTPAHSA-N
InChI
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
Names and Synonyms
- Clofarabine Common Name
- 9H-Purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)- Synonym
- 2-Chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)adenine Synonym
- 2-Chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-9H-purin-6-amine Synonym
- Clofarabine Synonym
- Clofarex Synonym
- Clolar Synonym
- Evoltra Synonym
- Ivozall Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.68 g/mol | CAS Common Chemistry |
| 303.681 g/mol | RDKit | |
| 303.678 g/mol | chempirical lib | |
| Canonical SMILES | FC1C(O)C(OC1N2C=NC=3C(=NC(Cl)=NC32)N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Clofarabine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| 119.31 Ų | RDKit | |
| 115.8 Ų | chempirical lib | |
| LogP | -0.34940000000000027 | RDKit |
| -0.3494 | RDKit | |
| Molar Refractivity | 66.644 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 303.053445112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 303.68 g/mol. Edit any field — others recompute live.
