ChemFOnt: Showing chemical card for 1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid (CFc000136321)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:47 UTC

Chemfont ID

CFc000136321

Molecule Identification

Common Name

Definition

1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Based on a literature review very few articles have been published on 1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidate	Generator
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulphooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidate	Generator
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulphooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid	Generator

Chemical Formula

C₂₁H₂₉N₇O₁₇P₂S

Average Molecular Weight

745.5

Monoisotopic Molecular Weight

745.081587672

IUPAC Name

Traditional Name

1-(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxy-3-(sulfooxy)oxolan-2-yl)-4H-pyridine-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(C(OS(O)(=O)=O)C4O)N4C=CCC(=C4)C(O)=N)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C21H29N7O17P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(42-20)5-40-46(33,34)45-47(35,36)41-6-11-14(30)16(44-48(37,38)39)21(43-11)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,33,34)(H,35,36)(H2,22,24,25)(H,37,38,39)

InChI Key

RPIGNNHLSIPPCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pentose phosphate
Pentose-5-phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
N-substituted nicotinamide
Organic pyrophosphate
6-aminopurine
Imidazopyrimidine
Purine
Dihydropyridinecarboxylic acid derivative
Monoalkyl phosphate
Dihydropyridine
Aminopyrimidine
Hydropyridine
Monosaccharide
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Alkyl phosphate
Sulfuric acid ester
Alkyl sulfate
Phosphoric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyrimidine
Azole
Tetrahydrofuran
Organic sulfuric acid or derivatives
Heteroaromatic compound
Imidazole
Secondary alcohol
Enamine
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Oxacycle
Azacycle
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Primary amine
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	8.4 g/L	ALOGPS
logP	-1	ALOGPS
logP	-8.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	11.67	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	361.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.93 m³·mol⁻¹	ChemAxon
Polarizability	63.88 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

HMDB0155913

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 1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid (CFc000136321)

MOL for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

3D MOL for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

3D SDF for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

3D-SDF for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

PDB for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

3D PDB for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

SMILES for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

INCHI for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

Structure for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)

3D Structure for CFc000136321 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)