[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid sodium

• ChemBase ID: 133414
• Molecular Formular: C10H14N5NaO10PS
• Molecular Mass: 450.274191
• Monoisotopic Mass: 450.00966858
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OS(=O)(=O)O)O)O)N.[Na]
• Canonical SMILES: OC1C(COP(=O)(OS(=O)(=O)O)O)OC(C1O)n1cnc2c1ncnc2N.[Na]
• InChI: InChI=1S/C10H14N5O10PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)
• InChIKey: KVGKFGUVHSIJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid sodium
• IUPAC Traditional name: phosphosulfate sodium
• Synonyms: APS; Adenosine 5′-phosphosulfate sodium salt

Database IDs

• CAS Number: 102029-95-8
• MDL Number: MFCD00057011
• PubChem SID: 24890980; 162227691
• PubChem CID: 16218925

CALCULATED PROPERTIES

• Acid pKa: -2.0486956
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -7.183931
• LogD (pH = 7.4): -7.210213
• Log P: -5.5673614
• Molar Refractivity: 84.0603 cm^3
• Polarizability: 34.250423 Å^3
• Polar Surface Area: 229.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~90%
• Shipped in: dry ice

DETAILS

Sigma Aldrich - A5508

Application
Adenosine 5′ phosphosulfate (APS) is used as a substrate of ATP sulfurylase to complete a PP(i)-recycling loop for exponential ATP amplification in firefly luciferase ATP luminescence assay and other pyrophosphate regeneration-dependent detection assays.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A5508.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.