Showing Compound Purine (FDB007311)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:33 UTC

Update date

2019-11-26 03:01:36 UTC

Primary ID

FDB007311

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Purine

Description

Purine, also known as purine base, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Purine exists in all living species, ranging from bacteria to plants to humans. Purine is found, on average, in the highest concentration within cocoa beans (Theobroma cacao). Purine has also been detected, but not quantified in, several different foods, such as mugworts (Artemisia vulgaris), muscadine grapes (Vitis rotundifolia), evergreen huckleberries (Vaccinium ovatum), bayberries (Myrica), and hyssops (Hyssopus officinalis). This could make purine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Purine.

CAS Number

120-73-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Purine base	ChEBI
1H-Purine	HMDB
6H-imidazo[4,5-D]Pyrimidine	HMDB
7-Methyltheophylline	HMDB
7H-imidazo(4,5-D)Pyrimidine	HMDB
7H-Purine	HMDB
9H-Purine	HMDB
beta-Purine	HMDB
Caffedrine	HMDB
Caffein	HMDB
Cafipel	HMDB
Coffeine	HMDB
Dasin	HMDB
Dexitac	HMDB
Diurex	HMDB
Durvitan	HMDB
imidazo(4,5-D)Pyrimidine	HMDB
Isopurine	HMDB
Koffein	HMDB
Mateina	HMDB
Methyltheobromine	HMDB
Phensal	HMDB
Propoxyphene compound 65	HMDB
{6h-imidazo[4,5-D]pyrimidine}	HMDB
{7h-imidazo[4,} 5-D]pyrimidine	HMDB
{Imidazo[4,5-D]pyrimidine}	HMDB
{6H-imidazo[4,5-D]pyrimidine}	HMDB
{7H-imidazo[4,} 5-D]pyrimidine	HMDB
1H-Purine (9CI)	biospider
3,5,7-Triazaindole	biospider
3H-purine	biospider
6H-Imidazo(4,5-d)pyrimidine	biospider
6H-Imidazo[4,5-D]pyrimidine	HMDB
7H-Imidazo(4,5-d)pyrimidine	biospider
9H-Purine (VAN)	biospider
Imidazo(4,5-D)pyrimidine	HMDB
Purine-ring	biospider

Predicted Properties

Property	Value	Source
Water Solubility	53.5 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-0.34	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	2.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.21 m³·mol⁻¹	ChemAxon
Polarizability	10.9 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

C5H4N4

IUPAC name

7H-purine

InChI Identifier

InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

InChI Key

KDCGOANMDULRCW-UHFFFAOYSA-N

Isomeric SMILES

N1C=NC2=C1C=NC=N2

Average Molecular Weight

120.1121

Monoisotopic Molecular Weight

120.043596148

Classification

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine (CHEBI:17258 )
a ring (PURINE-RING )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	214 oC
Boiling Point	Not Available
Experimental Water Solubility	500 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	-0.37	HANSCH,C ET AL. (1995)
Experimental pKa	2.52
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	Purine, 1 TMS, GC-MS Spectrum	splash10-00bc-2900000000-8bbe14cf4058a9bc9420	Spectrum
GC-MS	Purine, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-6b8938d2bbbee40f6a17	Spectrum
GC-MS	Purine, non-derivatized, GC-MS Spectrum	splash10-00bc-2900000000-8bbe14cf4058a9bc9420	Spectrum
GC-MS	Purine, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-6b8938d2bbbee40f6a17	Spectrum
Predicted GC-MS	Purine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9700000000-9fde562178115fccca67	Spectrum
Predicted GC-MS	Purine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Purine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0900000000-1bb6bb439d7ee74dcf96	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00r6-9300000000-674d58077d0065232da1	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9200000000-ab847650cb6ad59c196c	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-0900000000-ff62b6d92894668a0307	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00di-0900000000-d8026e115fe2859351ae	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00dl-9800000000-be78a482ed145df398c1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-014l-9100000000-42d536cf067b538a1919	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-014i-9000000000-3932e029462a9f1d2b5b	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-014i-0900000000-84e32e7931ca8e4fb0b5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0900000000-ff62b6d92894668a0307	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0900000000-d8026e115fe2859351ae	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dl-9800000000-be78a482ed145df398c1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014l-9100000000-42d536cf067b538a1919	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-3932e029462a9f1d2b5b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-0900000000-74590b66ceba02ef2152	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-6900000000-968f8ed9b4c995077241	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-d39bf7e036895fda8985	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-7f69f5e742fdd45ce4b4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-5900000000-f80e72eda92e7ca69c38	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-a2b7838df1b649a1e748	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-360e26c74400d9eb73a4	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-272193771fe6094752a5	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-c6feace15cc66f5a4157	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-028e110d0b58e5cc3f3a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9100000000-a67a6fbb82af8e2a8be0	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.32 MHz, DMSO-d6, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum