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PAPS

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C10H15N5O13P2S · 507.27 g/mol

IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate

Also called 3'-phosphoadenosine-5'-phosphosulfate, sulfate donor

Nucleic acid parts
Open in Athanor
The structure of PAPS
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation

Names and identifiers

IUPAC name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
Synonyms
3'-phosphoadenosine-5'-phosphosulfate, sulfate donor, phosphoadenosine phosphosulfate
+ 36 more

3'-Phosphoadenylyl sulfate, 3'-Phospho-5'-adenylyl sulfate, 3'-Phosphoadenosine 5'-phosphosulfate, 5TH3ERG159, DTXSID40894869, Adenosine 3' phosphate 5' Phosphosulfate, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate, CHEBI: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, 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 phosphate, Adenosine-3'-phosphate-5'-Phosphosulfate, RefChem:389204, DTXCID401324431, PAPS (nucleotide), A3P5PS, 3'-Adenylic acid, 5'-(dihydrogen phosphate), 5'-anhydride with sulfuric acid, 5'-Adenylyl sulfate 3'-phosphate, 5-phosphoadenosine 3-phosphosulfate, 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE, Adenosine, 3',5'-bis(dihydrogen phosphate), 5'-monoanhydride with sulfuric acid, Adenosine 5'-phosphosulfate 3'-phosphate, Adenosine 3'-phosphate 5'-sulfatophosphate, (((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl phosphoric) sulfuric anhydride, Adenosine 3'-phosphate 5'-phosphosulfate, Adenosine 3',5'-diphosphate, 5'-anhydride with sulfuric acid, 3'-Phosphoadenylyl sulphate, 3-Phosphoadenosine 5'-phosphosulfate, BRN 0073511, 1bux, GACDQMDRPRGCTN-KQYNXXCUSA-N, phosphoadenosine phosphosulfate (PAPS), Adenosine, 3',5'-diphosphate, 5'-anhydride with sulfuric acid, Adenosine-3'-phosphate-5' -phosphosulfate, 5'-o-[hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

Molecular formula
C10H15N5O13P2S
Empirical formula
C10H15N5O13P2S
Molecular weight
507.27 g/mol
Exact mass
506.98623
CAS number
482-67-7
PubChem CID
10214
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
InChI
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
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
31
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
6
H-bond acceptors
13 computed here · PubChem 17
Rotatable bonds
8
TPSA (Ų)
276 computed here · PubChem 284
Formal charge
0
XLogP3
-5 PubChem
Complexity
852 PubChem
Stereocenters
4 defined, 1 undefinedCIP: C11: R · C13: R · P16: undefined · C24: S · C30: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C23.68%
  • H2.98%
  • N13.81%
  • O41.00%
  • P12.21%
  • S6.32%

Isotope pattern

100%506.98614%507.9898.1%508.9861.0%509.988510.988

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.92 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.46 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.45 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 507.27
  • log P ≤ 5 (Crippen): -1.92
  • H-bond donors ≤ 5: 6
  • H-bond acceptors ≤ 10: 13

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 38 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation
  • H319Causes serious eye irritation

Precautionary statements: P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Safety data sheets on the supplier’s page: CATO Research Chemicals Inc., Smolecule, BOC Sciences.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.