ChemFOnt: Showing chemical card for 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) (CFc000043120)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:01 UTC

Chemfont ID

CFc000043120

Molecule Identification

Common Name

5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)

Definition

5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅N₄O₉P

Average Molecular Weight

366.223

Monoisotopic Molecular Weight

366.057665077

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(N=CO)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

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)

InChI Key

ABCOOORLYAOBOZ-UHFFFAOYSA-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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062708)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.1	ChemAxon
logS	-2.1	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	31.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062708

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) (CFc000043120)

MOL for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

3D MOL for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

3D SDF for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

3D-SDF for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

PDB for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

3D PDB for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

SMILES for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

INCHI for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

Structure for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))

3D Structure for CFc000043120 (5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-))