Cladribine

C₁₀H₁₂ClN₅O₃CAS 4291-63-8285.69 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Primary amine

Properties

Molecular formula: C₁₀H₁₂ClN₅O₃
Molar mass: 285.69 g/mol
Exact mass: 285.0629 Da
Melting point: 208–210 °C
logP: -0.30Crippen estimate
Polar surface area: 119.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2
Stereocentres: R, S, Rin SMILES atom order

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled42% of notifiers
H301 Toxic if swallowed98.6% of notifiers
H311 Toxic in contact with skin97.1% of notifiers
H315 Causes skin irritation98.6% of notifiers
H319 Causes serious eye irritation98.6% of notifiers
H331 Toxic if inhaled97.1% of notifiers
H335 May cause respiratory irritation98.6% of notifiers

Aggregated from 69 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4291-63-8

SMILES

Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

InChIKey

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

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Names and synonyms

19 names · show all

Adenosine, 2-chloro-2′-deoxy-
2-Chloro-2′-deoxyadenosine
2-Chloro-2′-deoxy-β-adenosine
2-Chloro-6-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purine
2-Chlorodeoxyadenosine
NSC 105014-F
RWJ 26251
Leustatin
2-CdA
Cladarabine
NSC 105014
CldAdo
Jk 6251
Biodribin
Leustat
(2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Vero-cladribine
Mavenclad
Litak

Work with Cladribine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Deoxyadenosine958-09-871 % similar 2'-Deoxyadenosine monohydrate16373-93-667 % similar 2-Chloroadenosine146-77-065 % similar 2-Amino-2′-deoxyadenosine4546-70-762 % similar Adenosine, 2-chloro-, hydrate (2:1)81012-94-461 % similar Clofarabine123318-82-160 % similar Deoxyinosine890-38-058 % similar 5-Aza-2′-deoxycytidine2353-33-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5′-Chloro-5′-deoxyadenosine892-48-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook