3'-Phosphoadenosine 5'-phosphosulfate
Basic information
- CAS
482-67-7- Standard SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O- InChIKey
GACDQMDRPRGCTN-KQYNXXCUSA-N- Molecular formula
- C10H15N5O13P2S
- Average molar mass
- 507.27 g/mol
- Monoisotopic mass
- 506.98623072
Overview
3'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It is functionally related to a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
Names & identifiers
- Preferred name
- 3'-Phosphoadenosine 5'-phosphosulfate
- IUPAC
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
- English name
- 6-amino-9-[3-hydroxy-5-[(hydroxy-sulfooxy-phosphoryl)oxymethyl]-4-phosphonooxy-oxolan-2-yl]-purine
- Molecular formula
- C10H15N5O13P2S
- Molecular weight
- 507.26
Names & synonyms
PAPSphosphoadenosine phosphosulfate482-67-73'-Phosphoadenylyl sulfate3'-Phospho-5'-adenylyl sulfate3'-Phosphoadenosine 5'-phosphosulfate5TH3ERG159DTXSID40894869Adenosine 3' phosphate 5' Phosphosulfate[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphateCHEBI:17980[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Show more names
Phosphoadenosine-5'-phosphosulfateA3P5PSAdenosine Impurity 120Adenosine 3'-phosphate 5'-phosphosulfate3'-Phosphoadenosine 5'-phosphosulfate (PAPS))3'-O-Phosphono-5'-adenylic 5'-sulfuric anhydride
Phosphosulfate, Phosphoadenosine(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)sulfonic acid((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methyl sulfo hydrogen phosphateAdenosine-3'-phosphate-5'-PhosphosulfateRefChem:389204DTXCID4013244313'-phosphoadenosine-5'-phosphosulfatePAPS (nucleotide)
Properties
Computed structural properties
- XLogP
- -5
- Topological polar surface area
- 284 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 852
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section192.76 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Density
- 2.56 · 2.56±0.1 g/cm3(Predicted)
- pka
- 1.59 · 1.59±0.50(Predicted)
- FDA UNII
- 5 TH3ERG159 · 5TH3ERG159
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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 38 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsGolgi apparatus
Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency
Applications
UsesAdenosine 3'-phosphate 5'-phosphosulfate is a high energy sulfate donor[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
ChEBI: 3'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It is functionally related to a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
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