ChemFOnt: Showing chemical card for 1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid (CFc000136312)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:46 UTC

Chemfont ID

CFc000136312

Molecule Identification

Common Name

Definition

1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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-hydroxy-4-(phosphonooxy)oxolan-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-hydroxy-4-(phosphonooxy)oxolan-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-hydroxy-4-(phosphonooxy)oxolan-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-hydroxy-4-(phosphonooxy)oxolan-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

C₂₁H₃₀N₇O₂₀P₃S

Average Molecular Weight

825.48

Monoisotopic Molecular Weight

825.047918562

IUPAC Name

Traditional Name

1-(5-{[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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)C3OP(O)(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C21H30N7O20P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(46-49(32,33)34)13(29)10(45-21)5-42-50(35,36)48-51(37,38)43-6-11-14(30)16(47-52(39,40)41)20(44-11)27-3-1-2-9(4-27)18(23)31/h1,3-4,7-8,10-11,13-16,20-21,29-30H,2,5-6H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)(H,39,40,41)

InChI Key

YBKXRJJXGYKJPS-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 2',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Nicotinamide-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
N-substituted nicotinamide
Organic pyrophosphate
6-aminopurine
Dihydropyridinecarboxylic acid derivative
Imidazopyrimidine
Purine
Aminopyrimidine
Dihydropyridine
Monoalkyl phosphate
Sulfate-ester
Sulfuric acid monoester
Imidolactam
Hydropyridine
Pyrimidine
Monosaccharide
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
Sulfuric acid ester
Alkyl sulfate
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboximidic acid derivative
Carboximidic acid
Enamine
Azacycle
Amine
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	12.4 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-8.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	11.67	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	408.51 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	174.8 m³·mol⁻¹	ChemAxon
Polarizability	68.39 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

HMDB0155904

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-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid (CFc000136312)

MOL for CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-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 CFc000136312 (1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-(sulfooxy)oxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid)