ContaminantDB: 3'-AMP

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:52:25 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035545

Identification

Common Name

3'-AMP

Class

Small Molecule

Description

An adenosine 3'-phosphate with a monophosphate group at the 3'-position.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Adenosine monophosphate	ChEBI
3'-Adenylic acid	ChEBI
Adenosine 3'-monophosphate	ChEBI
Adenosine 3'-phosphate	ChEBI
Adenosine-3'-monophosphate	ChEBI
AMP 3'-Phosphate	ChEBI
Synadenylic acid	ChEBI
3'-Adenosine monophosphoric acid	Generator
3'-Adenylate	Generator
Adenosine 3'-monophosphoric acid	Generator
Adenosine 3'-phosphoric acid	Generator
Adenosine-3'-monophosphoric acid	Generator
AMP 3'-Phosphoric acid	Generator
Synadenylate	Generator
Adenosine-3'-phosphate	HMDB
Yeast adenylic acid	HMDB
2' Adenylic acid	MeSH, HMDB
5' Adenylic acid	MeSH, HMDB
Phosphate dipotassium, adenosine	MeSH, HMDB
5'-Adenylic acid	MeSH, HMDB
Adenylic acid	MeSH, HMDB
5'-Phosphate, adenosine	MeSH, HMDB
Adenosine 2'-phosphate	MeSH, HMDB
Dipotassium, adenosine phosphate	MeSH, HMDB
Phosphate disodium, adenosine	MeSH, HMDB
Monophosphate, 2'-adenosine	MeSH, HMDB
2'-AMP	MeSH, HMDB
2'-Adenosine monophosphate	MeSH, HMDB
Adenosine 2' phosphate	MeSH, HMDB
Adenosine phosphate dipotassium	MeSH, HMDB
Adenosine 3' phosphate	MeSH, HMDB
Disodium, adenosine phosphate	MeSH, HMDB
Phosphaden	MeSH, HMDB
2'-Adenylic acid	MeSH, HMDB
AMP	MeSH, HMDB
Adenosine monophosphate	MeSH, HMDB
Adenosine phosphate disodium	MeSH, HMDB
2' Adenosine monophosphate	MeSH, HMDB
Acid, 2'-adenylic	MeSH, HMDB
Acid, 5'-adenylic	MeSH, HMDB
Adenosine 5' phosphate	MeSH, HMDB
Adenosine 5'-phosphate	MeSH, HMDB

Chemical Formula

C₁₀H₁₄N₅O₇P

Average Molecular Mass

347.221 g/mol

Monoisotopic Mass

347.063 g/mol

CAS Registry Number

84-21-9

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

adenosine-3'-phosphate

SMILES

NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

LNQVTSROQXJCDD-KQYNXXCUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine ribonucleoside 3'-monophosphate (CHEBI:28931 )
adenosine 3'-phosphate (CHEBI:28931 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.48 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.07 m³·mol⁻¹	ChemAxon
Polarizability	29.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0kuv-0973000000-eb7c71515eea7eb1a837	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0kuv-0973000000-eb7c71515eea7eb1a837	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9511000000-80f5030da41a88c5adf7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03xr-7973700000-7630afa3708fa5e5ab9e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03di-2093000000-f9389aa723f687dcb780	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-01u1-9463000000-deedf4a3a159267bf008	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-1900000000-3070b457af9f8caf95ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0901000000-01666f7ac8779350ae53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-03di-2093000000-e566bf05f29e5c2f202b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-000i-1900000000-796d8e13194f52dee246	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0900000000-02e4343bf1e5fbc63510	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0009000000-38164510e452a6ab6012	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2913000000-583726ba8cf3132ced34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-3743b8381504a528e937	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3900000000-674aca6f0bee774491a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0032-4709000000-0e304c018489ee824b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-28c48abec776120de260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-64e6e28bb636afabd554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-f5a4678a70e90bab759b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1921000000-253481bcb5e35615598c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-8900000000-3b498c0da7159391cb24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-97735d217b8d45d68457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0921000000-e877995fe049396ac137	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-fc6f39d328b9fab00fc1	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum