Showing Compound 3-Methyladenine (FDB028311)

Record Information

Version

1.0

Creation date

2011-09-21 01:37:44 UTC

Update date

2019-11-26 03:21:27 UTC

Primary ID

FDB028311

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methyladenine

Description

3-Methyladenine, also known as 3-ma nucleobase, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 3-Methyladenine is a strong basic compound (based on its pKa). 3-Methyladenine exists in all living species, ranging from bacteria to humans. 3-Methyladenine has been detected, but not quantified in, several different foods, such as cascade huckleberries, gingers, winged beans, carrots, and dates. This could make 3-methyladenine a potential biomarker for the consumption of these foods.

CAS Number

5142-23-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methyl-3H-adenine	ChEBI
3-METHYL-3H-purin-6-ylamine	ChEBI
6-Amino-3-methylpurine	ChEBI
3-Methyl-3H-purin-6-amine	HMDB
3-Methyl-3H-purin-6-amine (acd/name 4.0)	HMDB
3-Methyl-3H-purin-6-ylamine (acd/name 4.0)	HMDB
3-Methyl-adenine	HMDB
3-MA nucleobase	HMDB
N(3)-Methyladenine	HMDB
3-methyl-3H-Purin-6-amine	hmdb
3-methyl-3H-purin-6-amine (ACD/Name 4.0)	hmdb
3-methyl-3H-purin-6-ylamine (ACD/Name 4.0)	hmdb
3-methyl-Adenine	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.31	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.3	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	41.5 m³·mol⁻¹	ChemAxon
Polarizability	14.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H7N5

IUPAC name

3-methyl-3H-purin-6-amine

InChI Identifier

InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

InChI Key

FSASIHFSFGAIJM-UHFFFAOYSA-N

Isomeric SMILES

CN1C=NC(N)=C2N=CN=C12

Average Molecular Weight

149.1533

Monoisotopic Molecular Weight

149.070145249

Classification

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methyladenine (CHEBI:38635 )
a purine base (3-Methyl-Adenines )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Source:

Biological:

Plant:

Animal

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methyladenine, 1 TMS, GC-MS Spectrum	splash10-0a4i-4980000000-d3e94e4150e2b870d9b2	Spectrum
GC-MS	3-Methyladenine, 1 TMS, GC-MS Spectrum	splash10-0a4i-3890000000-235f39119df7c967e9ba	Spectrum
GC-MS	3-Methyladenine, non-derivatized, GC-MS Spectrum	splash10-0a4i-2980000000-251ceed13f156eff1fc4	Spectrum
GC-MS	3-Methyladenine, 1 TMS, GC-MS Spectrum	splash10-0ab9-9760000000-e3d1a7f774e6bfb718ae	Spectrum
GC-MS	3-Methyladenine, non-derivatized, GC-MS Spectrum	splash10-0a4i-4980000000-d3e94e4150e2b870d9b2	Spectrum
GC-MS	3-Methyladenine, non-derivatized, GC-MS Spectrum	splash10-0a4i-3890000000-235f39119df7c967e9ba	Spectrum
GC-MS	3-Methyladenine, non-derivatized, GC-MS Spectrum	splash10-0a4i-2980000000-251ceed13f156eff1fc4	Spectrum
GC-MS	3-Methyladenine, non-derivatized, GC-MS Spectrum	splash10-0ab9-9760000000-e3d1a7f774e6bfb718ae	Spectrum
Predicted GC-MS	3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-6900000000-26ef3d4c1c9edc2697ef	Spectrum
Predicted GC-MS	3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0udi-0900000000-b32577a48ebafc94ae9a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0udi-1900000000-485f684fffa023d0050e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0udi-4900000000-6b3b3dd2f2f2d875bf14	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a59-9800000000-fe6c9700b9c081b8697a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0udi-1900000000-b4a28f0f1bd551992615	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0udi-0900000000-8db506e73a05ea922d94	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive	splash10-0udi-0900000000-f67b128eb2b6ac7139b4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-b32577a48ebafc94ae9a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-1900000000-485f684fffa023d0050e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-4900000000-49dc94a0b10083c8230f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a59-9800000000-fe6c9700b9c081b8697a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-1900000000-b4a28f0f1bd551992615	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-8db506e73a05ea922d94	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-f67b128eb2b6ac7139b4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0900000000-e564522269418ab462fb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-f67b128eb2b6ac7139b4	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-53161ff2cee1a6ff34d7	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-1ab536fe3bbb9bdfde76	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0giv-9600000000-a22dc2c9e956ce0b2b86	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-31965d8430668c1cef72	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-2900000000-1c6ebd899170870682a9	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-5900000000-23b69a04a094c620fe7f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0fdae69660ea9759916e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-ca190dc061692e2ec221	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-b683819a0ea24a91254f	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum