Basic information
- CAS
944-73-0- Standard SMILES
Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O- InChIKey
OTSBKHHWSQYEHK-UHFFFAOYSA-N- Molecular formula
- C7H8N4O3
- Average molar mass
- 196.16 g/mol
- Monoisotopic mass
- 196.05964013
Overview
1,3-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.
Names & identifiers
- Preferred name
- 1,3-Dimethyluric acid
- IUPAC
- 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
- English name
- 1,3-Dimethyluric acid
- Molecular formula
- C7H8N4O3
- Molecular weight
- 196.16
Names & synonyms
1,3-Dimethyluric acid944-73-0Oxytheophylline7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-C222JTI9I3DTXSID502414661,3-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneNSC-958541,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneBA-2751CHEBI:68447
Show more names
ba2751NSC 95854Zotepine Impurity8Theophylline Impurity 3Uric acid, 1,3-dimethyl-1,3-Dimethyluric acid ,99%
RefChem:906894DTXCID50163957213-410-11,3-diMethyl-1H-purine-2,6,8(3H,7H,9H)-trione1,3-dimethyl-7,9-dihydropurine-2,6,8-trioneBa 27511,3-DimethylurateMFCD00009740
Database identifiers
- CAS
944-73-0- PubChem CID
- 70346
- DTXSID
DTXSID50241466
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 386
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP
-0.52
-0.52
Solubility0.52 mg/mL at 18 °C
Melting Point408 - 410 °C
Physical DescriptionSolid
Collision Cross Section142.5 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C(lit.)
- Boiling point
- 333.04 °C · 333.04°C (rough estimate)
- Density
- 1.4375 · 1.4375 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- rtecs
- UP0783700
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites1,3-Dimethyluric acid is a known human metabolite of theophylline.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses1,3-Dimethyluric Acid, is a metabolite of Caffeine (C080100), that is shown to have some of Its similar effects.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
咸宁深蓝生物医药研发有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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