ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid (CFc000135217)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:01 UTC

Chemfont ID

CFc000135217

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₃N₅O₉

Average Molecular Weight

417.375

Monoisotopic Molecular Weight

417.149577341

IUPAC Name

3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C1CNC2=C(N1)C(O)=NC(=N)N2

InChI Identifier

InChI=1S/C15H23N5O9/c1-3(28-14-9(24)7(22)8(23)10(29-14)13(26)27)6(21)4-2-17-11-5(18-4)12(25)20-15(16)19-11/h3-4,6-10,14,18,21-24H,2H2,1H3,(H,26,27)(H4,16,17,19,20,25)

InChI Key

IURURSDNACKOPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
Oxane
Pyran
Pyrimidine
Monosaccharide
Hydroxy acid
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Amino acid
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	2.06 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	229.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.73 m³·mol⁻¹	ChemAxon
Polarizability	39.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0154809

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 3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid (CFc000135217)

MOL for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000135217 (3,4,5-trihydroxy-6-{[1-hydroxy-1-(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)propan-2-yl]oxy}oxane-2-carboxylic acid)