ContaminantDB: N-Benzyladenine

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:16:15 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017357

Identification

Common Name

N-Benzyladenine

Class

Small Molecule

Description

A member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(Benzylamino)purine	ChEBI
6-[(Phenylmethyl)amino]-9H-purine	ChEBI
6-BAP	ChEBI
BAP	ChEBI
Benzyladenine	ChEBI
Cytokinin b	ChEBI
N-BENZYL-9H-purin-6-amine	ChEBI
N(6)-(Benzylamino)purine	ChEBI
N6-Benzyladenine	ChEBI
N-Benzyladenine	Kegg
6-Benzylaminopurine	ChEBI
6-(N-Benzylamino)purine	HMDB, MeSH
6-Benzyl adenine	HMDB
6-Benzyladenine	HMDB, MeSH
Aminopurine, 6-benzyl	HMDB
Benzyl(purin-6-yl)amine	HMDB
Benzylaminopurine	HMDB, MeSH
N(6)-Benzylaminopurine	HMDB
N-(Phenylmethyl)-1H-purin-6-amine	HMDB
N-(Phenylmethyl)-9H-purin-6-amine	HMDB
N-6-Benzyladenine	HMDB
N-Benzyl-1H-purin-6-amine	HMDB
N-Benzyl-adenine	HMDB
N(6)-Benzyladenine	MeSH, HMDB
6-BA CPD	MeSH, HMDB
6-Benzylaminopurin	MeSH, HMDB
6-BA	HMDB
6-Benzylaminoadenine	HMDB
BA	HMDB
N6-(Benzylamino)purine	HMDB
N6-Benzylaminopurine	HMDB

Chemical Formula

C₁₂H₁₁N₅

Average Molecular Mass

225.249 g/mol

Monoisotopic Mass

225.101 g/mol

CAS Registry Number

1214-39-7

IUPAC Name

N-benzyl-9H-purin-6-amine

Traditional Name

benzyladenine

SMILES

C(NC1=C2N=CNC2=NC=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

InChI Key

NWBJYWHLCVSVIJ-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
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Heteroaromatic compound
Azole
Secondary amine
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-aminopurines (CHEBI:29022 )
Cytokinins (C11263 )
a small molecule (CPD-4604 )

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	0.052 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	5.06	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	66.71 m³·mol⁻¹	ChemAxon
Polarizability	23.62 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
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00kg-8897000000-b735bd69f4d3c66c6866	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-052g-5950000000-3a3ea3a0f6612856b943	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00kg-8897000000-b735bd69f4d3c66c6866	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-052g-5950000000-3a3ea3a0f6612856b943	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6950000000-ee50c643ac085461c8d4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-0002-0900000000-6df717266d1bfff2a278	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0006-9321100001-76476c391804e93ba174	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0090000000-187dcd7d2b7e6ad10113	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0290000000-db56ee844739463558d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-25690980dd53487d74c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-8a68b4bbc9e5d341c542	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-1900000000-3cd72cd7d4abfc7f4c2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0090000000-0fd45fd2505a135cfdc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-2090000000-820b2c69e4f3d818f46f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-f523baaa0e67f3b2d3ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-56177b73949cf0e41d53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-abe81a4ac3253400d818	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0006-9100000000-d1e59ff4c955cf6f217f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-9321100001-76476c391804e93ba174	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0690000000-53e234ca2a60bc40569c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-0900000000-3c22bc94ac89f78700e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9000000000-87d1e238eb0f41136496	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9010000000-59735dfe8428c40f98c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0090000000-088e97a7b53ae27bbcd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3290000000-520ea084b21e6473325c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9530000000-60cd2a57975649d890d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-f295aa371b019646c4a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0490000000-d90701b935a56d70f2fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05gi-1940000000-3e59c6e16e278e5e7a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-4900000000-511da7d1749324bac7e5	Spectrum