ChemFOnt: Showing chemical card for 5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) (CFc000043055)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:54 UTC

Chemfont ID

CFc000043055

Molecule Identification

Common Name

5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-)

Definition

5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) is also known as 5-phospho-a-D-Ribose 1-diphosphoric acid or 5-Phosphonatoribosyl 1-pyrophosphate. 5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-O-Phosphonato-a-D-ribofuranosyl diphosphate(5-)	Generator
5-O-Phosphonato-a-D-ribofuranosyl diphosphoric acid(5-)	Generator
5-O-Phosphonato-alpha-D-ribofuranosyl diphosphoric acid(5-)	Generator
5-O-Phosphonato-α-D-ribofuranosyl diphosphate(5-)	Generator
5-O-Phosphonato-α-D-ribofuranosyl diphosphoric acid(5-)	Generator
[(3,4-Dihydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl)methoxy]phosphonate	HMDB
5-O-Phosphonato-a-D-ribofuranosyl diphosphate pentaanion	HMDB
5-O-Phosphonato-a-D-ribofuranosyl diphosphoric acid pentaanion	HMDB
5-O-Phosphonato-alpha-D-ribofuranosyl diphosphate pentaanion	HMDB
5-O-Phosphonato-alpha-D-ribofuranosyl diphosphoric acid pentaanion	HMDB
5-O-Phosphonato-α-D-ribofuranosyl diphosphate pentaanion	HMDB
5-O-Phosphonato-α-D-ribofuranosyl diphosphoric acid pentaanion	HMDB
5-Phospho-a-D-ribose 1-diphosphate	HMDB
5-Phospho-a-D-ribose 1-diphosphoric acid	HMDB
5-Phospho-alpha-D-ribose 1-diphosphate	HMDB
5-Phospho-alpha-D-ribose 1-diphosphoric acid	HMDB
5-Phospho-α-D-ribose 1-diphosphate	HMDB
5-Phospho-α-D-ribose 1-diphosphoric acid	HMDB
5-Phosphonatoribosyl 1-pyrophosphate	HMDB
5-Phosphonatoribosyl 1-pyrophosphoric acid	HMDB
5-Phosphoribosyl 1-pyrophosphate	HMDB
5-Phosphoribosyl 1-pyrophosphoric acid	HMDB

Chemical Formula

C₅H₁₃O₁₄P₃

Average Molecular Weight

390.066

Monoisotopic Molecular Weight

389.951816093

IUPAC Name

{[({3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

Traditional Name

({3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP(O)(=O)OP(O)(O)=O)OC1COP(O)(O)=O

InChI Identifier

InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)

InChI Key

PQGCEDQWHSBAJP-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
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062643)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.58 m³·mol⁻¹	ChemAxon
Polarizability	27.33 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

HMDB0062643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1041

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) (CFc000043055)

MOL for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

3D MOL for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

3D SDF for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

3D-SDF for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

PDB for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

3D PDB for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

SMILES for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

INCHI for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

Structure for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))

3D Structure for CFc000043055 (5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-))