3-Methyluric acid
Basic information
- CAS
605-99-2- Standard SMILES
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21- InChIKey
ODCYDGXXCHTFIR-UHFFFAOYSA-N- Molecular formula
- C6H6N4O3
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 182.04399007
Overview
3-Methyluric acid is an oxopurine.
Names & identifiers
- Preferred name
- 3-Methyluric acid
- IUPAC
- 3-methyl-7,9-dihydropurine-2,6,8-trione
- English name
- 3-Methyluric acid
- Molecular formula
- C6H6N4O3
- Molecular weight
- 182.14
Names & synonyms
3-METHYLURIC ACID605-99-24,9-Dihydro-3-methyl-1H-purine-2,6,8(3H)-trioneS87L3X5TJ93-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneDTXSID50209243RefChem:1068334DTXCID70131734210-101-33-methyl-7,9-dihydropurine-2,6,8-trione3-methylurate3-Methyl-2,6,8-trioxopurine
Show more names
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3-methyl-
3-Methyl-7,9-dihydro-3H-purine-2,6,8-trioneN3-Methyluric Acid7,9-dihydro-3-methyl-1h-purine-2,6,8(3h)-trioneUric acid, 3-methyl-CHEMBL791SCHEMBL133905CHEBI:165839ODCYDGXXCHTFIR-UHFFFAOYSA-N
Database identifiers
- CAS
605-99-2- PubChem CID
- 11804
- DTXSID
DTXSID50209243- ChEMBL
CHEMBL791- ChEBI
CHEBI:165839- UNII
- S87L3X5TJ9
- EC Number
- 210-101-3
- Nikkaji
- J367.209C
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 359
Experimental & physicochemical properties
LogP
-1.08
-1.08
Solubility0.054 mg/mL at 25 °C
Melting Point> 350 °C
Physical DescriptionSolid
Collision Cross Section128.86 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 349.85 °C · >349.85°C
- Boiling point
- 315.51 °C · 315.51°C (rough estimate)
- Density
- 1.6104 · 1.6104
- refractive index
- 1.6334 · 1.6334 (estimate)
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- form
- Solid
- color
- Pale Yellow to Light Yellow
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses3-Methyluric Acid is a methylated derivative of uric acid that inhibits peroxynitrite-mediated oxidation, which has potential therapeutic application in the treatment of multiple sclerosis. 3-Methyluric Acid is also a known metabolite of Caffeine (C080100).
Additional notes
DefinitionChEBI: 3-Methyluric acid is an oxopurine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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