N(6)-(2-(4-Chlorophenyl)bicyclo(2.2.2.)-octyl)(3)-adenosine

HCID 173306
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Basic information

CAS
74717-74-1
Standard SMILES
OC[C@H]1O[C@@H](n2cnc3c(NC4C5CCC(CC5)C4c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey
QCIKUTXSFDIBHH-BCHNQVDYSA-N
Molecular formula
C24H28ClN5O4
Average molar mass
486 g/mol
Monoisotopic mass
485.18298206

Overview

enhances diazepam binding to brain benzodiazepine receptors

Names & identifiers

Preferred name
N(6)-(2-(4-Chlorophenyl)bicyclo(2.2.2.)-octyl)(3)-adenosine
IUPAC
(2R,3R,4S,5R)-2-[6-[[3-(4-chlorophenyl)-2-bicyclo[2.2.2]octanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
English name
N(6)-(2-(4-chlorophenyl)bicyclo(2.2.2.)-octyl)(3)-adenosine
Molecular formula
C24H28ClN5O4
Molecular weight
485.96

Names & synonyms

Emd-2842274717-74-1N(6)-(2-(4-Chlorophenyl)bicyclo(2.2.2.)-octyl)(3)-adenosineAdenosine, N-(3-(4-chlorophenyl)bicyclo(2.2.2)oct-2-yl)-RefChem:160732Emd 28422DTXSID50996247QCIKUTXSFDIBHH-BCHNQVDYSA-NPDSP1_001027PDSP2_001011(2R,3R,4S,5R)-2-[6-[[3-(4-chlorophenyl)-2-bicyclo[2.2.2]octanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diolN-[3-(4-Chlorophenyl)bicyclo[2.2.2]octan-2-yl]adenosine
Show more names
Adenosine, N-[3-(4-chlorophenyl)bicyclo[2.2.2]oct-2-yl]- (9CI)
N6 -[2-(4-chlorophenyl)-bicyclo[2,2,2]oct-3-yl]-adenosineN-[3-(4-Chlorophenyl)bicyclo[2.2.2]octan-2-yl]-9-pentofuranosyl-9H-purin-6-amine

Database identifiers

CAS
74717-74-1
PubChem CID
173306
DTXSID
DTXSID50996247

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
126 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
34

Physicochemical properties

Boiling point
770.6 · 770.6±70.0 °C(Predicted)
Density
1.7 · 1.70±0.1 g/cm3(Predicted)
pka
13.12 · 13.12±0.70(Predicted)

Related reactions

1 records
New reaction record

Compound notes

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