Capadenoson

C₂₅H₁₈ClN₅O₂S₂CAS 544417-40-5520.02 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Nitrile Primary amine Sulfide

Properties

Molecular formula: C₂₅H₁₈ClN₅O₂S₂
Molar mass: 520.02 g/mol
Exact mass: 519.0590 Da
logP: 5.51Crippen estimate
Polar surface area: 128.8 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 8

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers
H370 Causes damage to organs100% of notifiers

Aggregated from 24 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P308+P316, P318, P321, P405, P501

Identifiers

CAS number

544417-40-5

SMILES

C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OCCO

InChIKey

CITWCLNVRIKQAF-UHFFFAOYSA-N

InChI

InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)

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Work with Capadenoson

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

2-(4-Chlorophenoxy)ethanol1892-43-937 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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