ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167818)

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

CFc000167818

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-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-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₃₃N₅O₂₂P₂

Average Molecular Weight

781.467

Monoisotopic Molecular Weight

781.109241719

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)N2C=NC3=C2NC(=N)N=C3O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H33N5O22P2/c23-22-25-16-6(17(36)26-22)24-3-27(16)18-14(46-20-12(34)10(32)11(33)15(47-20)19(37)38)8(30)5(44-18)2-43-50(39,40)49-51(41,42)48-21-13(35)9(31)7(29)4(1-28)45-21/h3-5,7-15,18,20-21,28-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,23,25,26,36)

InChI Key

CKJSAEVAZXCWEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Hydroxypyrimidine
Beta-hydroxy acid
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Pyran
Hydroxy acid
Oxane
Organic phosphoric acid derivative
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Primary 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	10.7 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	424.64 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.37 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	5	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

HMDB0187554

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({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167818)

MOL for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000167818 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)