ChemSpider 2D Image | 3'-phospho-5'-adenylyl sulfate | C10H15N5O13P2S

3'-phospho-5'-adenylyl sulfate

  • Molecular FormulaC10H15N5O13P2S
  • Average mass507.264 Da
  • Monoisotopic mass506.986237 Da
  • ChemSpider ID9799
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3'-phospho-5'-adenylyl sulfate
3'-phosphoadenosine 5'-phosphosulfate
482-67-7 [RN]
5'-O-[Hydroxy(sulfooxy)phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[Hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[Hydroxy(sulfooxy)phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy(sulfooxy)phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Phosphoadenosine phosphosulfic acid
[({[(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 phosphate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0073511 [DBID]
C00053 [DBID]
CHEBI:17980 [DBID]
  • Miscellaneous
    • Chemical Class:

      An adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. ChEBI CHEBI:17980

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.886
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.19
ACD/LogD (pH 5.5): -9.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 304 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 174.6±7.0 dyne/cm
Molar Volume: 197.7±7.0 cm3

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