Bovine Metabolome Database: Showing metabocard for 1,3-Dimethyluric acid (BMDB0001857)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:48:13 UTC

Update Date

2020-05-11 20:22:43 UTC

BMDB ID

BMDB0001857

Secondary Accession Numbers

BMDB01857

Metabolite Identification

Common Name

1,3-Dimethyluric acid

Description

1,3-Dimethyluric acid, also known as oxytheophylline or 1,3-dimethylate, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on 1,3-Dimethyluric acid.

Structure

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

Synonyms

Value	Source
Oxytheophylline	ChEBI
1,3-Dimethylate	Generator
1,3-Dimethylic acid	Generator
1,3-Dimethylurate	HMDB

Chemical Formula

C₇H₈N₄O₃

Average Molecular Weight

196.1634

Monoisotopic Molecular Weight

196.059640142

IUPAC Name

1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

Traditional Name

1,3-dimethyluric acid

CAS Registry Number

944-73-0

SMILES

CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

InChI Key

OTSBKHHWSQYEHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:68447 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	408 - 410 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.52 mg/mL at 18 °C	Not Available
LogP	-0.52	GASPARI,F & BONATI,M (1987)

Predicted Properties

Property	Value	Source
logP	-0.74	ALOGPS
logP	-1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.75 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	17.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1900000000-572b5e917ae798f7285d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-7e858efa4500086bcd70	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0012-1900000000-1524d46953fcc6d20c7c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-b367b1622a53667ca97a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-01px-5900000000-ab0ac771da751bdacb1e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-01q0-1900000000-e48fc1c8a03d0a4a26c4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0012-0900000000-598f50fb01c7b3d61958	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-41ed7be7644a8ea7bb0d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-1d833087dad5d5e4729a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ot-1900000000-bbb1123e337bff47c690	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-02mr-7900000000-fad7e7de9dee95b2d94b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-047i-6900000000-b985a0b78d94b88e5577	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066s-4900000000-2bebf7701e7270029983	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-63cd602ba4ec338dced4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-85bd64c90cc931b94c6d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0cdabbf6e8f8f82a9c92	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9300000000-bb25898e6cd1e8fd7df6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-0900000000-8abc1aacd1e330f9d566	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9000000000-de880ba189f670404158	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-0900000000-c398e5bc602974ed2c8e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9300000000-370654114c452519f68c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014l-8900000000-fcc11a5a39d775601b50	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-5e9ba94ec6b6d85ef52c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-621c9fb937a1a620e4e7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066s-3900000000-4f97c73f84de6fce24f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-f5b0e3ac88c5546199d9	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0001857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022712

KNApSAcK ID

C00052097

Chemspider ID

63527

KEGG Compound ID

Not Available

BioCyc ID

CPD-14118

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

2822

PubChem Compound

70346

PDB ID

Not Available

ChEBI ID

68447

References

Synthesis Reference

Taylor, Edward C.; Sowinski, Frank. Reaction of 6-amino- and 6-hydrazinopyrimidines with diethyl azodicarboxylate. New method for C-5 functionalization of pyrimidines. Journal of Organic Chemistry (1974), 39(7), 907-10.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,3-Dimethyluric acid (BMDB0001857)

Structure for BMDB0001857 (1,3-Dimethyluric acid)