ChemFOnt: Showing chemical card for 6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136317)

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

CFc000136317

Molecule Identification

Common Name

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(C(O)C4OC4OC(C(O)C(O)C4O)C(O)=O)N4C=CCC(=C4)C(O)=N)C(O)C3O)C2=NC=N1

InChI Identifier

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

InChI Key

HZTLLRHJUCZEDW-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
Disaccharide phosphate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
6-aminopurine
N-substituted nicotinamide
Organic pyrophosphate
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Beta-hydroxy acid
Dihydropyridine
Imidolactam
Alkyl phosphate
Pyrimidine
Pyran
Hydropyridine
Hydroxy acid
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Enamine
Acetal
Polyol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Amine
Organic oxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxide
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	9.7 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-9.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.34	ChemAxon
pKa (Strongest Basic)	11.95	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	414.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	186.22 m³·mol⁻¹	ChemAxon
Polarizability	74.16 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

HMDB0155909

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-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136317)

MOL for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136317 (6-({2-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)