ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135630)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:41 UTC

Chemfont ID

CFc000135630

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-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 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-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-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₄N₃O₂₀P₃

Average Molecular Weight

659.279

Monoisotopic Molecular Weight

659.016601179

IUPAC Name

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy([hydroxy(phosphonooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)-2-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H24N3O20P3/c16-5-1-2-18(15(25)17-5)12-10(35-14-9(22)7(20)8(21)11(36-14)13(23)24)6(19)4(34-12)3-33-40(29,30)38-41(31,32)37-39(26,27)28/h1-2,4,6-12,14,19-22H,3H2,(H,23,24)(H,29,30)(H,31,32)(H2,16,17,25)(H2,26,27,28)

InChI Key

WMITXTFVTSCFGE-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
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Beta-hydroxy acid
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Hydroxy acid
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Pyran
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid
Polyol
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Azacycle
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organic nitrogen 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	11.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-4.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	365.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	130.86 m³·mol⁻¹	ChemAxon
Polarizability	51.37 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

HMDB0155222

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-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135630)

MOL for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000135630 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)