ContaminantDB: 1,3-Dimethyluric acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:11:15 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021736

Identification

Common Name

1,3-Dimethyluric acid

Class

Small Molecule

Description

An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical 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 Mass

196.163 g/mol

Monoisotopic Mass

196.060 g/mol

CAS Registry Number

944-73-0

IUPAC Name

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

Traditional Name

1,3-dimethyluric acid

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 )

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	8.69 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-00kr-1900000000-572b5e917ae798f7285d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-7e858efa4500086bcd70	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0012-1900000000-1524d46953fcc6d20c7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-b367b1622a53667ca97a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-01px-5900000000-ab0ac771da751bdacb1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-01q0-1900000000-e48fc1c8a03d0a4a26c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0012-0900000000-598f50fb01c7b3d61958	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-41ed7be7644a8ea7bb0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-1d833087dad5d5e4729a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ot-1900000000-bbb1123e337bff47c690	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-02mr-7900000000-fad7e7de9dee95b2d94b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-047i-6900000000-b985a0b78d94b88e5577	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066s-4900000000-2bebf7701e7270029983	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-63cd602ba4ec338dced4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-85bd64c90cc931b94c6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0cdabbf6e8f8f82a9c92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9300000000-bb25898e6cd1e8fd7df6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-0900000000-8abc1aacd1e330f9d566	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9000000000-de880ba189f670404158	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-0900000000-c398e5bc602974ed2c8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9300000000-370654114c452519f68c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014l-8900000000-fcc11a5a39d775601b50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-5e9ba94ec6b6d85ef52c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-621c9fb937a1a620e4e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066s-3900000000-4f97c73f84de6fce24f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-f5b0e3ac88c5546199d9	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum