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1,7-Dimethyluric acid

CAT: 0804-HY-126061Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126061Size:1 mg
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Description
1,7-Dimethyluric acid is the metabolite of caffeine[1].
CAS Number
33868-03-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/1-7-dimethyluric-acid.html
Purity
99.82
Solubility
10 mM in DMSO
Smiles
O=C(N1C)NC2=C(N(C)C(N2)=O)C1=O
Molecular Formula
C7H8N4O3
Molecular Weight
196.16
Precautions
H302, H315, H319, H335
References & Citations
[1]Gracia-Lor E, et al. Estimation of caffeine intake from analysis of caffeine metabolites in wastewater. Sci Total Environ. 2017;609:1582-1588.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

1,7-Dimethyluric Acid

1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.

CAS Number33868-03-0
PubChem CID91611
IUPAC Name1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
Molecular FormulaC7H8N4O3
Molecular Weight196.16
XLogP-0.2
Topological Polar Surface Area81.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity386
SMILES
CN1C2=C(NC1=O)NC(=O)N(C2=O)C
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,7-Dimethyluric Acid
CAS: 33868-03-0
CID: 91611
Formula: C7H8N4O3
MW: 196.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.16
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass196.05964013
Monoisotopic Mass196.05964013
Topological Polar Surface Area81.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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