ChemFOnt: Showing chemical card for 3'-phosphonato-5'-adenylyl Sulfate(4-) (CFc000043058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:55 UTC

Chemfont ID

CFc000043058

Molecule Identification

Common Name

3'-phosphonato-5'-adenylyl Sulfate(4-)

Definition

3'-phosphonato-5'-adenylyl Sulfate(4-) is also known as 3'-Phosphonatoadenosine 5'-phosphosulfate or PAPS. 3'-phosphonato-5'-adenylyl Sulfate(4-) is considered to be slightly soluble (in water) and acidic. 3'-phosphonato-5'-adenylyl Sulfate(4-) can be found throughout numerous foods such as Pigeon pea, New Zealand spinachs, White lupines, and Allspices

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)	Generator
3'-Phosphoadenylyl sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)	HMDB
PAPS	HMDB
PAPS tetraanion	HMDB
PAPS(4-)	HMDB
3'-Phosphoadenylyl sulfuric acid	HMDB
3'-Phosphoadenylyl sulphate	HMDB
3'-Phosphoadenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulphate	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphate tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)	HMDB
Phosphoadenosine phosphosulfate	HMDB
Phosphosulfate, phosphoadenosine	HMDB
Adenosine-3'-phosphate-5'-phosphosulfate	HMDB
Adenosine 3' phosphate 5' phosphosulfate	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Molecular Weight

507.26

Monoisotopic Molecular Weight

506.986230733

IUPAC Name

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

Traditional Name

{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

CAS Registry Number

None

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1

InChI Identifier

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)

InChI Key

GACDQMDRPRGCTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Organic sulfuric acid or derivatives
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Primary amine
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0062646)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.05 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0062646

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034848

KNApSAcK ID

Not Available

Chemspider ID

965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

990

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-phosphonato-5'-adenylyl Sulfate(4-) (CFc000043058)

MOL for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D MOL for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D SDF for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D-SDF for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

PDB for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D PDB for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

SMILES for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

INCHI for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

Structure for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D Structure for CFc000043058 (3'-phosphonato-5'-adenylyl Sulfate(4-))