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Molecule
Cladribine
CAS: 4291-63-8 · C10H12ClN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4291-63-8
- Molecular Formula
- C10H12ClN5O3
- Molecular Mass
- 285.69 g/mol
Identifiers
CAS Registry Number
4291-63-8
SMILES
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
PTOAARAWEBMLNO-KVQBGUIXSA-N
InChI
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
Names and Synonyms
- Cladribine Synonym
- Adenosine, 2-chloro-2′-deoxy- Synonym
- 2-Chloro-2′-deoxyadenosine Synonym
- 2-Chloro-2′-deoxy-β-adenosine Synonym
- 2-Chloro-6-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purine Synonym
- 2-Chlorodeoxyadenosine Synonym
- NSC 105014-F Synonym
- Cladribine Synonym
- RWJ 26251 Synonym
- Leustatin Synonym
- 2-CdA Synonym
- Cladarabine Synonym
- NSC 105014 Synonym
- CldAdo Synonym
- Jk 6251 Synonym
- Biodribin Synonym
- Leustat Synonym
- (2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol Synonym
- Vero-Cladribine Synonym
- Mavenclad Synonym
- Litak Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.69 g/mol | CAS Common Chemistry |
| 285.69100000000003 g/mol | RDKit | |
| 285.691 g/mol | RDKit | |
| 285.688 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Cladribine | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | -0.29740000000000044 | RDKit |
| -0.2974 | RDKit | |
| Molar Refractivity | 66.36500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.06286692399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
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MW = 285.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClN5O3.
