ChemFOnt: Showing chemical card for 6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140455)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:30 UTC

Chemfont ID

CFc000140455

Molecule Identification

Common Name

6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on 6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₆N₅O₁₇P

Average Molecular Weight

639.42

Monoisotopic Molecular Weight

639.106131395

IUPAC Name

6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C20H26N5O17P/c26-7(27)1-5(19(35)42-20-13(32)10(29)11(30)14(41-20)18(33)34)24-15-8-16(22-3-21-15)25(4-23-8)17-12(31)9(28)6(40-17)2-39-43(36,37)38/h3-6,9-14,17,20,28-32H,1-2H2,(H,26,27)(H,33,34)(H,21,22,24)(H2,36,37,38)

InChI Key

VPXXOKDRMHNHGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Alpha-amino acyl ester of carbohydrate
Glycosyl-amino-acid
Pentose phosphate
Pentose-5-phosphate
Aspartic acid or derivatives
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alpha-amino acid ester
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
Monosaccharide phosphate
6-aminopurine
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Fatty acid ester
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Pyrimidine
Alkyl phosphate
Pyran
Phosphoric acid ester
Hydroxy acid
Imidolactam
Oxane
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Fatty acyl
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Oxacycle
Secondary amine
Organoheterocyclic compound
Azacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	3.23 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	0.68	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	342.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	128.47 m³·mol⁻¹	ChemAxon
Polarizability	54.7 Å³	ChemAxon
Number of Rings	4	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

HMDB0160047

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-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140455)

MOL for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000140455 (6-({3-carboxy-2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)