8-Bromoadenosine

C₁₀H₁₂BrN₅O₄CAS 2946-39-6346.14 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Primary amine

Properties

Molecular formula: C₁₀H₁₂BrN₅O₄
Molar mass: 346.14 g/mol
Exact mass: 345.0073 Da
logP: -1.22Crippen estimate
Polar surface area: 139.5 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 2
Stereocentres: R, R, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

2946-39-6

SMILES

Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChIKey

VJUPMOPLUQHMLE-UUOKFMHZSA-N

InChI

InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

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Names and synonyms

2 names

Adenosine, 8-bromo-
NSC 79213

Work with 8-Bromoadenosine

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

8-Azidoadenosine4372-67-266 % similar 8-Bromo-2'-deoxyadenosine14985-44-566 % similar Vidarabine5536-17-464 % similar Adenosine58-61-764 % similar 8-Bromo-cyclic amp sodium76939-46-358 % similar Tubercidin69-33-056 % similar (2R,3R,4S,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol20227-41-254 % similar 2'-Fluoro-2'-deoxyadenosine64183-27-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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