nicotinamide ribose 5'-O-(S-(3-bromo-2-oxopropyl))thiophosphate
Basic information
- CAS
150035-59-9- Standard SMILES
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])SCC(=O)CBr)[C@@H](O)[C@H]2O)c1- InChIKey
QJQJPCXQNNYCCE-HKUMRIAESA-N- Molecular formula
- C14H18BrN2O8PS
- Average molar mass
- 485.25 g/mol
- Monoisotopic mass
- 483.97049
Overview
affinity label for NMN sites in enzymes; structure given in first source
Names & identifiers
- Preferred name
- nicotinamide ribose 5'-O-(S-(3-bromo-2-oxopropyl))thiophosphate
- IUPAC
- (3-bromo-2-oxopropyl)sulfanyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
- English name
- nicotinamide ribose 5'-O-(S-(3-bromo-2-oxopropyl))thiophosphate
- Molecular formula
- C14H18BrN2O8PS
- Molecular weight
- 485.244081
Names & synonyms
Nmns-bop150035-59-9DTXSID60164455Nicotinamide ribose 5'-O-(S-(3-bromo-2-oxopropyl))thiophosphateRefChem:165732DTXCID30869463-(Aminocarbonyl)-1-(5-O-(((3-bromo-2-oxopropyl)thio)hydroxyphosphinyl)-beta-D-ribofuranosyl)pyridinium inner salt1-(5-O-{[(3-Bromo-2-oxopropyl)sulfanyl]phosphinato}-beta-D-ribofuranosyl)-3-carbamoylpyridin-1-iumPyridinium, 3-(aminocarbonyl)-1-(5-O-(((3-bromo-2-oxopropyl)thio)hydroxyphosphinyl)-beta-D-ribofuranosyl)-, inner salt
Database identifiers
- CAS
150035-59-9- PubChem CID
- 127699
- DTXSID
DTXSID60164455
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 591
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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