ChemFOnt: Showing chemical card for N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid (CFc000163580)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:31 UTC

Chemfont ID

CFc000163580

Molecule Identification

Common Name

N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid

Definition

N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic 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 N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidate	Generator
N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulphooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidate	Generator
N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulphooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid	Generator

Chemical Formula

C₈H₁₆N₃O₁₁PS

Average Molecular Weight

393.26

Monoisotopic Molecular Weight

393.024316519

IUPAC Name

N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid

Traditional Name

N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid

CAS Registry Number

Not Available

SMILES

OC=NCC(=N)NC1OC(COP(O)(O)=O)C(O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H16N3O11PS/c9-5(1-10-3-12)11-8-7(22-24(17,18)19)6(13)4(21-8)2-20-23(14,15)16/h3-4,6-8,13H,1-2H2,(H2,9,11)(H,10,12)(H2,14,15,16)(H,17,18,19)

InChI Key

OKHDQJYEAPKBNZ-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
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid derivative
Carboximidic acid
Carboximidamide
Carboxylic acid amidine
Amidine
Oxacycle
Alcohol
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.12 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	228.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.23 m³·mol⁻¹	ChemAxon
Polarizability	31.72 Å³	ChemAxon
Number of Rings	1	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

HMDB0183176

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 N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid (CFc000163580)

MOL for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

3D MOL for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

3D SDF for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

3D-SDF for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

PDB for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

3D PDB for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

SMILES for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

INCHI for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

Structure for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)

3D Structure for CFc000163580 (N-[(N-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}carbamimidoyl)methyl]carboximidic acid)