ContaminantDB: Kinetin

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:21:47 UTC

Update Date

2016-10-28 10:02:57 UTC

Accession Number

CHEM017451

Identification

Common Name

Kinetin

Class

Small Molecule

Description

A member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group.

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
6-(Furfurylamino)purine	ChEBI
6-Furfuryladenine	ChEBI
N-Furfuryladenine	ChEBI
N(6)-(Furfurylamino)purine	ChEBI
N(6)-Furfuryladenine	ChEBI
6 Furfuryladenine	MeSH
6 Furfurylaminopurine	MeSH
6-Furfurylaminopurine	MeSH
6-[(Furan-2-ylmethyl)amino]-9H-purine	HMDB
Furan-2-ylmethyl-(9H-purin-6-yl)-amin	HMDB
Furfuryl(purin-6-yl)amine	HMDB
N-(2-Furanylmethyl)-1H-purin-6-amine	HMDB
N-(2-Furylmethyl)-1H-purin-6-amine	HMDB
N-(2-Furylmethyl)-9H-purin-6-amine	HMDB
N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine	HMDB
N-1H-Purin-6-yl-2-furanmethanamine	HMDB
N-Furfuryl-adenine	HMDB
N6-(furfurylamino)Purine	HMDB
N6-Furfuryladenine	HMDB

Chemical Formula

C₁₀H₉N₅O

Average Molecular Mass

215.211 g/mol

Monoisotopic Mass

215.081 g/mol

CAS Registry Number

525-79-1

IUPAC Name

N-[(furan-2-yl)methyl]-7H-purin-6-amine

Traditional Name

6 furfurylaminopurine

SMILES

C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1

InChI Identifier

InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

InChI Key

QANMHLXAZMSUEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidine
Imidolactam
Azole
Furan
Imidazole
Heteroaromatic compound
Secondary amine
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

furans (CHEBI:27407 )
6-aminopurines (CHEBI:27407 )
a small molecule (CPD-4609 )

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	0.58 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.51	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.72 m³·mol⁻¹	ChemAxon
Polarizability	21.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5920000000-9c054dd26e75f6cde285	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0002-0900000000-10207f4b099aa327e945	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0090000000-1c4689e9576e27bd1a05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03e9-0970000000-546f2f834e7b6b7cfe2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-56c01857b95c2c352e8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-5e1208b8b3b63160e22d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-1900000000-ffbe58f385a5d567f860	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-03di-0590000000-af07b2b8e7fbdea65fb7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0900000000-198b257593640a2a3d6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0900000000-e8352f0ffbc6840b9b7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-1090000000-41ad42056b51b72ce86a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-9110000000-43394feb6e4bdfeecb4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-9000000000-ae066c9cd1bdc816afb5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0f89-9000000000-4ccae572aad078c08f52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0290000000-b940cd29b82e850fbde2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014j-0950000000-23164321e4dbcf56bfc8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-3bcaa7373b3d41fc3c53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-0090000000-39566aaa0d90cfa55b52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00lr-9470000000-5aff4f962e7ab520661d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9100000000-f788a5e19f6a3220a46e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-d713b4b70972971e54be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1960000000-908917113bf375d449f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2900000000-9572aa2cc14d6cd8ddb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-fcbcb21f9afb93d71baa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0970000000-427cc8637a57cc48cd2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3900000000-3a9dcbf07675e324a99e	Spectrum