ContaminantDB: Phosphoribosyl formamidocarboxamide

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:35:13 UTC

Update Date

2016-11-09 01:21:16 UTC

Accession Number

CHEM035220

Identification

Common Name

Phosphoribosyl formamidocarboxamide

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)-5-formamido-4-imidazolecarboxamide	ChEBI
5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide	ChEBI
5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide	ChEBI
FAICAR	ChEBI
5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide	Kegg
5'-P-Ribosyl-5-formamido-4-imidazole carboxamide	HMDB
5'-Phosphoribosyl-5-formamido-4-imidazole carboxamide	HMDB
5-amino-1-(5-phospho-D-Ribosyl)imidazole-4-carboxamide	HMDB
5-formamido-1-(5-Phosphoribosyl)-imidazole-4-carboxamide	HMDB
5-Phosphoribosyl-5-formamido-4-imid-carboxamide	HMDB
Phosphoribosyl-formamido-carboxamide	HMDB
5-Formamidoimidazole-4-carboxamide ribotide	MeSH, HMDB
5-(Formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	HMDB
5-(Formylamino)-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxamide	HMDB
5-Formylamino-4-imidazolecarboxamide ribonucleotide	HMDB

Chemical Formula

C₁₀H₁₅N₄O₉P

Average Molecular Mass

366.221 g/mol

Monoisotopic Mass

366.058 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamidoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

SMILES

NC(=O)C1=C(NC=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

InChI Key

ABCOOORLYAOBOZ-KQYNXXCUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
N-arylamide
2-heteroaryl carboxamide
Imidazole-4-carbonyl group
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Alkyl phosphate
Phosphoric acid ester
Heteroaromatic compound
Azole
Vinylogous amide
Imidazole
Tetrahydrofuran
Carboxamide group
1,2-diol
Secondary carboxylic acid amide
Primary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:18381 )

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	2.14 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.81 m³·mol⁻¹	ChemAxon
Polarizability	30.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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	splash10-0002-9725000000-466b9ed7af43597f7fff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9240300000-b9e749599e4fdfe0510a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0ar0-0914000000-1d61e2aa1204766a006e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0900000000-051245189eb5cd0ff26f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-1900000000-f18e08c70bdaa9aa6913	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gdj-8809000000-e71e875c5ef95845f25d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9700000000-1930562d45d841bd928d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-5b37e0fb5e34ee3423f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016u-9007000000-60a18b9e82325eba8d6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9002000000-45c1e86e798b498a86e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-681d7ff850cbe4448fe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0819000000-600f59ce04e9f2036927	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-1922000000-ab410f3897dc2f486680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-4900000000-cd0a95ff69a87468beeb	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0001439

FooDB ID

FDB022622

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosphoribosyl formamidocarboxamide (CHEM035220)

Structure for CHEM035220: Phosphoribosyl formamidocarboxamide