ContaminantDB: 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:11:50 UTC

Update Date

2016-11-09 01:21:25 UTC

Accession Number

CHEM036060

Identification

Common Name

5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole	ChEBI
1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole	ChEBI
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate	ChEBI
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate	ChEBI
5'-Phosphoribosyl-4-carboxy-5-aminoimidazole	ChEBI
5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate	ChEBI
5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate	ChEBI
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylic acid	Generator
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylic acid	Generator
5'-Phosphoribosyl-5-amino-4-imidazolecarboxylic acid	Generator
5-amino-1-(5-phospho-D-Ribosyl)imidazole-4-carboxylic acid	Generator
4-Carboxy-5-aminoimidazole ribonucleotide	HMDB
5'Phosphoribosyl-4-carboxy-5-aminoimidazole	HMDB
5-Amino-4-carboxyimidazole ribonucleotide	HMDB
5-amino-4-Imidazolecarboxylic acid ribonucleotide	HMDB, MeSH
5-Aminoimidazole carboxilic acid ribonucleotice	HMDB
5-Aminoimidazole-4-carboxilic acid ribonucleotide	HMDB
Carboxyaminoimidazole ribonucleotide	HMDB
Carboxy-AIR	MeSH, HMDB
AICOR	MeSH, HMDB
Carboxyaminoimidazole ribotide	MeSH, HMDB
CAIR	MeSH, HMDB
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylic acid	MeSH, HMDB
1-(5’-Phosphoribosyl)-4-carboxy-5-aminoimidazole	HMDB
1-(5’-Phosphoribosyl)-5-amino-4-carboxyimidazole	HMDB
1-(5’-Phosphoribosyl)-5-amino-4-imidazolecarboxylate	HMDB
5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid	HMDB
5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid	HMDB
5-Aminoimidazole 4-carboxylic acid ribonucleotide	HMDB
5-Aminoimidazolecarboxylic acid ribonucleotide	HMDB
5’-Phosphoribosyl-4-carboxy-5-aminoimidazole	HMDB
5’-Phosphoribosyl-5-amino-4-imidazolecarboxylate	HMDB

Chemical Formula

C₉H₁₄N₃O₉P

Average Molecular Mass

339.196 g/mol

Monoisotopic Mass

339.047 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid

Traditional Name

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid

SMILES

NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

InChI Key

XFVULMDJZXYMSG-ZIYNGMLESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Imidazole ribonucleoside
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Imidazole-4-carbonyl group
Alkyl phosphate
Phosphoric acid ester
Aminoimidazole
Organic phosphoric acid derivative
N-substituted imidazole
Azole
Vinylogous amide
Tetrahydrofuran
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Amino acid
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Primary amine
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazole (CHEBI:28413 )
aminoimidazole (CHEBI:28413 )
imidazole-4-carboxylic acid (CHEBI:28413 )

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	2.81 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.32 m³·mol⁻¹	ChemAxon
Polarizability	28.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9613000000-2a087bcb710ee7b50b52	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00lu-2923230000-25e41df497cf1b5c9281	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0914000000-87d6bac417ced888900f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-1900000000-e298883e772e11c253f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-8900000000-82583bffa17f1262d918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-8928000000-d296c2812c7b06149794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-76793052d8d2699d70dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a8b367167e97f6df3690	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0539000000-deee029059e464053ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-c7cafadad92d61fbb8a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01u0-7900000000-97962f3ed9f96ac07b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3009000000-ff79299d0fd8156f9b05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a211e114c93b066eaf36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-bfdd206a6413421623ed	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum