ChemFOnt: Showing chemical card for 6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136311)

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

CFc000136311

Molecule Identification

Common Name

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₇H₃₈N₇O₂₃P₃

Average Molecular Weight

921.548

Monoisotopic Molecular Weight

921.123191506

IUPAC Name

Traditional Name

6-{[5-(6-aminopurin-9-yl)-2-({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-4H-pyridin-1-yl]oxolan-2-yl}methoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)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)C4O)N4C=CCC(=C4)C(O)=N)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OP(O)(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C27H38N7O23P3/c28-21-12-23(31-7-30-21)34(8-32-12)25-20(56-58(43,44)45)18(54-27-17(39)14(36)15(37)19(55-27)26(41)42)11(53-25)6-51-60(48,49)57-59(46,47)50-5-10-13(35)16(38)24(52-10)33-3-1-2-9(4-33)22(29)40/h1,3-4,7-8,10-11,13-20,24-25,27,35-39H,2,5-6H2,(H2,29,40)(H,41,42)(H,46,47)(H,48,49)(H2,28,30,31)(H2,43,44,45)

InChI Key

NSHTYPYJKWTWMZ-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
Nicotinamide-nucleotide
Pentose-5-phosphate
Pentose phosphate
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
N-glycosyl compound
6-aminopurine
Organic pyrophosphate
Monosaccharide phosphate
N-substituted nicotinamide
Imidazopyrimidine
Purine
Beta-hydroxy acid
Aminopyrimidine
Dihydropyridine
Monoalkyl phosphate
Hydropyridine
Hydroxy acid
Monosaccharide
N-substituted imidazole
Imidolactam
Alkyl phosphate
Organic phosphoric acid derivative
Pyrimidine
Oxane
Pyran
Phosphoric acid ester
Azole
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Secondary alcohol
Amino acid
Polyol
Carboximidic acid
Organoheterocyclic compound
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Enamine
Azacycle
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary amine
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	10 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-9.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.15	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	461.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.09 m³·mol⁻¹	ChemAxon
Polarizability	78.7 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

HMDB0155903

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-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136311)

MOL for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136311 (6-{[5-(6-amino-9H-purin-9-yl)-2-{[({[({3,4-dihydroxy-5-[3-(C-hydroxycarbonimidoyl)-1,4-dihydropyridin-1-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-(phosphonooxy)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)