ChemFOnt: Showing chemical card for 1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000167816)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:03 UTC

Chemfont ID

CFc000167816

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[4-Hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylate	Generator
1-[4-Hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulphooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylate	Generator
1-[4-Hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulphooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid	Generator

Chemical Formula

C₁₀H₁₆N₄O₁₅P₂S

Average Molecular Weight

526.26

Monoisotopic Molecular Weight

525.980811001

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(O)=O)OC(C1OS(O)(=O)=O)N1C=NC(C(O)=O)=C1NC=N

InChI Identifier

InChI=1S/C10H16N4O15P2S/c11-2-12-8-5(10(16)17)13-3-14(8)9-7(28-32(23,24)25)6(15)4(27-9)1-26-31(21,22)29-30(18,19)20/h2-4,6-7,9,15H,1H2,(H2,11,12)(H,16,17)(H,21,22)(H2,18,19,20)(H,23,24,25)

InChI Key

WHBCXSYSJMZKKB-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
Imidazole ribonucleoside
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Imidazole-4-carbonyl group
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Vinylogous amide
Organic sulfuric acid or derivatives
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Azole
Secondary alcohol
Formamidine
Organoheterocyclic compound
Carboxylic acid
Azacycle
Amidine
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid amidine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Imine
Organopnictogen compound
Organonitrogen compound
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	7.76 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-6.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	297.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.33 m³·mol⁻¹	ChemAxon
Polarizability	40.6 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

HMDB0187552

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-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000167816)

MOL for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D MOL for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D SDF for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D-SDF for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

PDB for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D PDB for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

SMILES for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

INCHI for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

Structure for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D Structure for CFc000167816 (1-[4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-3-(sulfooxy)oxolan-2-yl]-5-methanimidamido-1H-imidazole-4-carboxylic acid)