Adenosine, N-[(5-bromo-2-thienyl)methyl]-

C₁₅H₁₆BrN₅O₄SCAS 1706525-09-8442.29 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Secondary amine

Properties

Molecular formula: C₁₅H₁₆BrN₅O₄S
Molar mass: 442.29 g/mol
Exact mass: 441.0106 Da
logP: 0.87Crippen estimate
Polar surface area: 125.5 Å²
H-bond donors / acceptors: 4 / 9
Rotatable bonds: 5
Stereocentres: R, R, R, Sin SMILES atom order

Identifiers

CAS number

1706525-09-8

SMILES

OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Br)s4)ncnc32)[C@H](O)[C@@H]1O

InChIKey

NMCXSKQZGXWJCZ-PMXXHBEXSA-N

InChI

InChI=1S/C15H16BrN5O4S/c16-9-2-1-7(26-9)3-17-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)8(4-22)25-15/h1-2,5-6,8,11-12,15,22-24H,3-4H2,(H,17,18,19)/t8-,11-,12-,15-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Adenosine, N-[(5-bromo-2-thienyl)methyl]-

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

Benzyladenosine4294-16-069 % similar Kinetin riboside4338-47-065 % similar N6-Methyladenosine1867-73-862 % similar Zeatin riboside6025-53-259 % similar Vidarabine5536-17-456 % similar Adenosine58-61-756 % similar Inosine58-63-956 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-055 % similar

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

Elsewhere

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