ContaminantDB: N6-Prenyladenine

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:41:03 UTC

Update Date

2016-11-09 01:17:53 UTC

Accession Number

CHEM024413

Identification

Common Name

N6-Prenyladenine

Class

Small Molecule

Description

A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-Methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine	ChEBI
6-(3-Methyl-2-buten-1-ylamino)purine	ChEBI
6-(gamma,gamma-Dimethylallylamino)purine	ChEBI
iP	ChEBI
Isopentenyl adenine	ChEBI
Isopentenyladenine	ChEBI
N6-(3-Methylbut-2-enyl)adenine	ChEBI
N6-(delta2-Isopentenyl)-adenine	ChEBI
N6-(delta2-Isopentenyl)adenine	ChEBI
N(6)-(Delta2-Isopentenyl)adenine	ChEBI
N6-Dimethylallyladenine	ChEBI
N6-Isopentenyladenine	ChEBI
N6-Prenyladenine	Kegg
6-(g,g-Dimethylallylamino)purine	Generator
6-(Γ,γ-dimethylallylamino)purine	Generator
N6-(Δ2-isopentenyl)-adenine	Generator
N6-(Δ2-isopentenyl)adenine	Generator
N(6)-(Δ2-isopentenyl)adenine	Generator
I6ade	HMDB
IPADE	HMDB
Dimethylallyladenine	HMDB
N(6)-(delta(2)-Isopentenyl)adenine	HMDB
6-(3-Methyl-2-butenylamino)purine	HMDB

Chemical Formula

C₁₀H₁₃N₅

Average Molecular Mass

203.244 g/mol

Monoisotopic Mass

203.117 g/mol

CAS Registry Number

2365-40-4

IUPAC Name

N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

Traditional Name

ipade

SMILES

CC(C)=CCNC1=C2N=CNC2=NC=N1

InChI Identifier

InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

HYVABZIGRDEKCD-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
Imidazole
Heteroaromatic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-isopentenylaminopurine (CHEBI:17660 )
Cytokinins (C04083 )
a small molecule (CPD-4209 )

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	0.087 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	22.1 Å³	ChemAxon
Number of Rings	2	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	splash10-002o-4910000000-c0443c0e52b9b568bf76	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0f89-0940000000-647c7bad60abd8c5200d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f7a-0930000000-71d696ea4d0fd26860fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01p9-0930000000-c150db9f90f6fb228a14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-2900000000-db3ee982b94510d5c9cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1910000000-b662ad480af1322298fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-9700000000-966f2595a6cb4b099609	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9400000000-9f71d189adee1ca9d3b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 61V, Positive	splash10-000i-1900000000-c6638ed1d657e43ef431	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-8940000000-0bf35048a58c6e734721	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9000000000-97bb4ab2609341caeaff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1930000000-b74d90c2f16de75e2438	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-91b891786d61bfe57610	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000x-3900000000-748f971632445567639c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0f89-0940000000-db045e30918372bf1413	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4900000000-ab4b199d41f808258162	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 27V, Positive	splash10-01p9-0930000000-642aeae4224cb09ec40a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f7a-0930000000-888e02412194b209b9a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1920000000-f5365a1c05ba1bc3d323	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-1910000000-c9eea78a2c5314bbf49b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2390000000-3836a99c24cf8a32a69f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-8930000000-b5f45607210c4529b37b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9600000000-04ea55775df4e9dc08a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-a07f283f03f89bd215d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-4930000000-f1bfaf5db7fc3ce06347	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-4900000000-39e48d932cfd8df582e4	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum