5'-(Sulfonylbenzoyl)adenosine

HCID 133129

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Basic information

CAS: 57454-44-1
Standard SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: AQZGKOBMIMVGMG-XNIJJKJLSA-N
Molecular formula: C17H16FN5O7S
Average molar mass: 453.4 g/mol
Monoisotopic mass: 453.0754472

Overview

covalently binds to platelet membrane

Names & identifiers

Preferred name: 5'-(Sulfonylbenzoyl)adenosine
IUPAC: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
English name: 5'-(sulfonylbenzoyl)adenosine
Molecular formula: C17H16FN5O7S
Molecular weight: 453.4

Names & synonyms

57454-44-1RefChem:9128545'-(Sulfonylbenzoyl)adenosineCHEMBL490985((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 4-(fluorosulfonyl)benzoate5'-o-[4-(fluorosulfonyl)benzoyl]adenosineorb1176596SCHEMBL4629734DTXSID00972930BDBM502924955'-[p-(fluorosulphonyl)benzoyl]adenosinePD137812

Show more names

Adenosine, 5'-[4-(fluorosulfonyl)benzoate]

Adenosine, 5'-(4-(fluorosulfonyl)benzoate)9-{5-O-[4-(Fluorosulfonyl)benzoyl]pentofuranosyl}-9H-purin-6-amine[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-fluorosulfonylbenzoate[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(fluorosulfonyl)benzoate

Database identifiers

CAS: 57454-44-1
PubChem CID: 133129
DTXSID: DTXSID00972930
ChEMBL: CHEMBL490985

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 188 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Rotatable bonds: 6
Heavy atoms: 31
Formal charge: 0
Complexity: 762

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Compound notes

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