3'-Phosphoadenosine 5'-phosphosulfate triethylammnonium salt
Basic information
- CAS
936827-87-1- Standard SMILES
CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O- InChIKey
IIAWHKVLRMAJSN-MCDZGGTQSA-N- Molecular formula
- C34H75N9O13P2S
- Average molar mass
- 912 g/mol
- Monoisotopic mass
- 911.46802865
Names & identifiers
- Preferred name
- 3'-Phosphoadenosine 5'-phosphosulfate triethylammnonium salt
- IUPAC
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[oxido(sulfonatooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphate;tetrakis(triethylazanium)
- English name
- 3′-Phosphoadenosine-5′-phosphosulfate triethylammonium salt
- Molecular formula
- C16H30N6O13P2S
- Molecular weight
- 608.45
Names & synonyms
936827-87-13'-Phosphoadenosine 5'-phosphosulfate triethylammnonium salt[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[oxido(sulfonatooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphate;triethylazanium35-PAPS-TEAEX-A119423'-Phosphoadenosine 5'-phosphosulfate triethylammnonium3′-Phosphoadenosine-5′-phosphosulfate triethylammonium saltAdenosine 3′-Phosphate 5′-Phosphosulfate Triethylammnonium SaltAdenosine 3′-phosphate 5′-phosphosulfate triethylammonium saltAdenosine 3′-phosphate 5'-phosphosulfate tris(tributylammonium) salt3'-Adenylic acid 5'-(dihydrogen phosphate) 5'-anhydride with sulfuric acid compd. with N,N-diethylethanamine (1:)
Database identifiers
- CAS
936827-87-1- PubChem CID
- 154705263
- EC Number
- 804-324-0
Properties
Computed structural properties
- Topological polar surface area
- 313 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 18
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 845
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- water: soluble
- form
- powder or crystals
- Water Solubility
- water: soluble
- InChIKey
- IIAWHKVLRMAJSN-MCDZGGTQSA-N
- SMILES
- CCN(CC)CC.Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
UsesAdenosine 3μ-phosphate 5μ-phosphosulfate triethylammonium salt has been used in the determination of human 3-O-sulfotransferase-1 (3-OST-1) and aryl-sulfotransferase (AST-IV) enzyme activity.
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Related reactions
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Compound notes
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