ChemFOnt: Showing chemical card for 1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000167813)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:02 UTC

Chemfont ID

CFc000167813

Molecule Identification

Common Name

1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid

Definition

1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid 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. Based on a literature review very few articles have been published on 1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylate	Generator

Chemical Formula

C₁₆H₂₄N₄O₁₈P₂

Average Molecular Weight

622.326

Monoisotopic Molecular Weight

622.056083945

IUPAC Name

1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid

Traditional Name

1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamidoimidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(O)=O)OC(C1OC1OC(C(O)C(O)C1O)C(O)=O)N1C=NC(C(O)=O)=C1NC=N

InChI Identifier

InChI=1S/C16H24N4O18P2/c17-2-18-12-5(14(25)26)19-3-20(12)13-10(36-16-9(24)7(22)8(23)11(37-16)15(27)28)6(21)4(35-13)1-34-40(32,33)38-39(29,30)31/h2-4,6-11,13,16,21-24H,1H2,(H2,17,18)(H,25,26)(H,27,28)(H,32,33)(H2,29,30,31)

InChI Key

FRPLCTAAMYVNQG-UHFFFAOYSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Imidazole ribonucleoside
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Imidazole-4-carbonyl group
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Hydroxy acid
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Pyran
Vinylogous amide
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Azole
Secondary alcohol
Formamidine
Organoheterocyclic compound
Azacycle
Amidine
Oxacycle
Polyol
Carboxylic acid amidine
Acetal
Carboxylic acid
Carboxylic acid derivative
Imine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.62 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-6.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-0.9	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	350.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.62 m³·mol⁻¹	ChemAxon
Polarizability	50.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0187549

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000167813)

MOL for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D MOL for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D SDF for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D-SDF for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

PDB for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D PDB for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

SMILES for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

INCHI for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

Structure for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D Structure for CFc000167813 (1-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)