Basic information
- CAS
141303-70-0- Standard SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Sc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)(C(=O)O)C[C@@H]1O- InChIKey
YRNBBVVAZPSEKQ-DWHFJZGISA-N- Molecular formula
- C29H35N3O10S2
- Average molar mass
- 649.7 g/mol
- Monoisotopic mass
- 649.17638667
Overview
structure given in first source; used as a sialate-9-O-acetyl-esterase substrate
Names & identifiers
- Preferred name
- 2-(N-dansyl-4-aminophenylthio)-N-acetyl-9-O-acetylneuraminic acid
- IUPAC
- (2S,4S,5R,6R)-5-acetamido-2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- English name
- (2S,4S,5R,6R)-5-acetamido-2-[4-[(5-dimethylaminonaphthalen-1-yl)sulfon ylamino]phenyl]sulfanyl-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]ox ane-2-carboxylic acid
- Molecular formula
- C29H35N3O10S2
- Molecular weight
- 649.74
Names & synonyms
2-(N-Dansyl-4-aminophenylthio)-N-acetyl-9-O-acetylneuraminic acid141303-70-0DTXSID00161680RefChem:84816DTXCID2084171Dansyl-apta-nerD-glycero-alpha-D-galacto-2-Nonulopyranosidonic acid, 4-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)amino)phenyl 5-(acetylamino)-3,5-dideoxy-2-thio-4-[5-(Dimethylamino)naphthalene-1-sulfonamido]phenyl 5-acetamido-3,5-dideoxy-2-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid(2S,4S,5R,6R)-5-acetamido-2-[4-[(5-dimethylaminonaphthalen-1-yl)sulfon ylamino]phenyl]sulfanyl-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]ox ane-2-carboxylic acid(2S,4S,5R,6R)-5-acetamido-2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]sulfanyl-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Database identifiers
- CAS
141303-70-0- PubChem CID
- 3083336
- DTXSID
DTXSID00161680
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Density
- 1.553 · 1.553±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.865 · 1.865±0.70(predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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