P. aeruginosa Metabolome Database: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole (PAMDB003410)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB003410

Identification

Name:

5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole

Description:

A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₉H₁₄N₃O₉P

Average Molecular Weight:

339.1959

Monoisotopic Molecular Weight:

339.046765573

InChI Key:

JHLXDWGVSYMXPL-XVFCMESISA-N

InChI:

InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1

CAS number:

Not Available

IUPAC Name:

{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}carbamic acid

Traditional IUPAC Name:

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-ylcarbamic acid

SMILES:

[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC=C2NC(O)=O)[C@]([H])(O)[C@]1([H])O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as 1-phosphoribosyl-imidazoles. These are organic compounds containing the imidazole ring linked to a ribose phosphate through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-phosphoribosyl-imidazoles

Direct Parent

1-phosphoribosyl-imidazoles

Alternative Parents

Substituents

1-phosphoribosyl-imidazole
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic phosphate
N-substituted imidazole
Monosaccharide
Saccharide
Aminoimidazole
Heteroaromatic compound
Oxolane
Imidazole
Azole
Secondary alcohol
Carbamic acid derivative
Carbamic acid
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazole (CHEBI:48000 )

Physical Properties

State:

Not Available

Charge:

-3

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	2.61 mg/mL	ALOGPS
logP	-2.1	ALOGPS
logP	-3.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.45 m³·mol^-1	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Pathways:

Purine metabolism pae00230

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003s-7591000000-c942db304f8e2c681baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9310000000-6d505b058943f5dc349c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9500000000-e1b0b1d0ec908f728dd5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00bl-6944000000-bc912dbfe1fbd3fd19a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-aa1fa4e26dee00ddc858	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4d25781c134056b516c0	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	48000
HMDB ID	Not Available
Pubchem Compound ID	23657851
Kegg ID	C15667
ChemSpider ID	21865490
Wikipedia ID	Not Available
BioCyc ID	Not Available

5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole (PAMDB003410)

Structure for 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole (PAMDB003410)