ChemFOnt: Showing chemical card for 6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136319)

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

CFc000136319

Molecule Identification

Common Name

Definition

6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic 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 6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₇N₇O₂₀P₂

Average Molecular Weight

841.57

Monoisotopic Molecular Weight

841.156860615

IUPAC Name

Traditional Name

6-({9-[5-({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-4H-pyridin-1-yl]oxolan-2-yl}methoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=N)OC(C1O)N1C=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C27H37N7O20P2/c28-21(42)9-2-1-3-33(4-9)25-18(40)13(35)10(51-25)5-49-55(45,46)54-56(47,48)50-6-11-14(36)19(41)26(52-11)34-8-31-12-22(29-7-30-23(12)34)32-24-17(39)15(37)16(38)20(53-24)27(43)44/h1,3-4,7-8,10-11,13-20,24-26,35-41H,2,5-6H2,(H2,28,42)(H,43,44)(H,45,46)(H,47,48)(H,29,30,32)

InChI Key

VPEQLNQUDOIKMY-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-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
6-alkylaminopurine
Glycosyl compound
N-glycosyl compound
6-aminopurine
N-substituted nicotinamide
Monosaccharide phosphate
Organic pyrophosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Beta-hydroxy acid
Dihydropyridine
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Hydroxy acid
Hydropyridine
Oxane
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Pyran
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Amino acid or derivatives
Amino acid
Polyol
Secondary amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Enamine
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organonitrogen compound
Amine
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	9.07 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	10.41	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	411.84 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	186.96 m³·mol⁻¹	ChemAxon
Polarizability	74.25 Å³	ChemAxon
Number of Rings	6	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

HMDB0155911

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 6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136319)

MOL for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136319 (6-{[9-(5-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-9H-purin-6-yl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)