ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167812)

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

CFc000167812

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₄O₁₇P₂

Average Molecular Weight

604.311

Monoisotopic Molecular Weight

604.04551926

IUPAC Name

3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2OC(C(O)C(O)C2O)C(O)=O)C(COP(O)(=O)OP(O)(O)=O)OC1N1C=NC2=C1N=CN=C2O

InChI Identifier

InChI=1S/C16H22N4O17P2/c21-6-7(22)11(15(26)27)36-16(8(6)23)35-10-4(1-33-39(31,32)37-38(28,29)30)34-14(9(10)24)20-3-19-5-12(20)17-2-18-13(5)25/h2-4,6-11,14,16,21-24H,1H2,(H,26,27)(H,31,32)(H,17,18,25)(H2,28,29,30)

InChI Key

XXMGRRIVYISCKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Hypoxanthine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Beta-hydroxy acid
Hydroxypyrimidine
Pyran
Organic phosphoric acid derivative
Alkyl phosphate
Monosaccharide
Phosphoric acid ester
Hydroxy acid
Oxane
Pyrimidine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.27 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	323.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.5 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	4	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

HMDB0187548

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 3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167812)

MOL for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000167812 (3,4,5-trihydroxy-6-{[4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-9H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)