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Substance Name: Phosphoadenosine phosphosulfate
RN: 482-67-7
UNII: 5TH3ERG159
InChIKey: GACDQMDRPRGCTN-KQYNXXCUSA-N

Note

  • 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.

Molecular Formula

  • C10-H15-N5-O13-P2-S

Molecular Weight

  • 507.264
 

Classification Code

  • Drug / Therapeutic Agent
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Names and Synonyms

Name of Substance

  • Phosphoadenosine phosphosulfate

MeSH Heading

  • Phosphoadenosine phosphosulfate

Synonyms

  • 3'-Phosphoadenosine-5'-phosphosulfate
  • 3'-Phosphoadenylyl sulfate
  • 3-Phosphoadenosine 5'-phosphosulfate
  • 4-26-00-03662 (Beilstein Handbook Reference)
  • Adenosine, 3',5'-diphosphate, 5'-anhydride with sulfuric acid
  • APS
  • BRN 0073511
  • PAPS
  • UNII-5TH3ERG159

Systematic Names

  • 3'-Adenylic acid, 5'-(dihydrogen phosphate), 5'-anhydride with sulfuric acid
  • Adenosine, 3',5'-bis(dihydrogen phosphate), 5'-monoanhydride with sulfuric acid (8CI)

Registry Numbers

CAS Registry Number

  • 482-67-7

FDA UNII

  • 5TH3ERG159

System Generated Number

  • 0000482677

Structure Descriptors

InChI

1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

InChIKey

GACDQMDRPRGCTN-KQYNXXCUSA-N

Smiles

n1([C@H]2[C@@H]([C@H](OP(O)(O)=O)[C@H](O2)CO[P@@](OS(O)(=O)=O)(O)=O)O)c2c(c(ncn2)N)nc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD intraperitoneal > 3500mg/kg (3500mg/kg)   European Patent Application. Vol. #485232,
rat LD intravenous > 3500mg/kg (3500mg/kg)   European Patent Application. Vol. #485232,