ContaminantDB: Xanthinol niacinate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:48:06 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016935

Identification

Common Name

Xanthinol niacinate

Class

Small Molecule

Description

Xanthinol is a drug prepared from theophylline used as a vasodilator. It is most often used as the salt with niacin (nicotinic acid), known as xantinol nicotinate.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Xantinol nicotinate	Kegg
Complamin	Kegg
Xantinol nicotinic acid	Generator
Xanthinol nicotinic acid	Generator
Teonicol	MeSH
Sadamine	MeSH
Komplamin	MeSH
Sadamin	MeSH
Xantinol-nicotinat-ratiopharm	MeSH
Niacinate, xanthinol	MeSH
Nicotinate, xanthinol	MeSH
Nicotinate, xantinol	MeSH
Xanthinol niacinate	MeSH
Xavin	MeSH
Complamine	MeSH
7-[2-Hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylate	Generator
SmithKline beecham brand OF xanthinol niacinate	MeSH
Ratiopharm brand OF xanthinol niacinate	MeSH
Riemser brand OF xanthinol niacinate	MeSH
Xanthinol nicotinate	MeSH
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
pyridine-3-carboxylate
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylate	Generator

Chemical Formula

C₁₉H₂₆N₆O₆

Average Molecular Mass

434.453 g/mol

Monoisotopic Mass

434.191 g/mol

CAS Registry Number

437-74-1

IUPAC Name

7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid

Traditional Name

niacin; xanthinol

SMILES

OC(=O)C1=CN=CC=C1.CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C

InChI Identifier

InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

InChI Key

GEPMAHVDJHFBJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyridine
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Urea
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Lactam
Alkanolamine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	17.3 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.11 m³·mol⁻¹	ChemAxon
Polarizability	32.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-01q9-2920000000-059b2df1e36fea7df1b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01q9-2920000000-059b2df1e36fea7df1b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-8ba669c4a89df644bef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-8ba669c4a89df644bef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000900000-8ba669c4a89df644bef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-37b75ad561387035b6e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-37b75ad561387035b6e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000900000-37b75ad561387035b6e8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001141

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Xanthinol

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9912

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Xanthinol niacinate (CHEM016935)

Structure for CHEM016935: Xanthinol niacinate