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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
Names and Synonyms:
Clofarabine
9H-Purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-
2-Chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)adenine
2-Chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-9H-purin-6-amine
Clofarabine
Clofarex
Clolar
Evoltra
Ivozall
Identifiers:
SMILES:
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
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
Key Properties
Melting Point
225-227 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 303.68 g/mol | CAS Common Chemistry |
| 303.681 g/mol | RDKit | |
| 303.053445112 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| LogP | -0.34940000000000027 | RDKit |
| Molar Refractivity | 66.644 | RDKit |
