Basic information
- CAS
13087-49-5- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C- InChIKey
HMLZLHKHNBLLJD-UHFFFAOYSA-N- Molecular formula
- C7H8N4O3
- Average molar mass
- 196.16 g/mol
- Monoisotopic mass
- 196.05964012
Overview
3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.
Names & identifiers
- Preferred name
- 3,7-Dimethyluric Acid
- IUPAC
- 3,7-dimethyl-9H-purine-2,6,8-trione
- English name
- 3,7-Dimethyl-2,6,8-trihydroxypurine
- Molecular formula
- C7H8N4O3
- Molecular weight
- 196.16
Names & synonyms
3,7-Dimethyluric acid13087-49-53,7-dimethyl-9H-purine-2,6,8-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7-dimethyl-3,7-DmuOXYTHEOBROMINELR195N9E9ACHEBI:685313,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneDTXSID10156769RefChem:910783DTXCID5079260
Show more names
Unii-yht75V2nae8-Oxotheobromine7-Methyl-3-methyluric AcidPentoxifylline Impurity 378-Hydroxy-3,7-dimethylxanthine3,7-Dimethyluric acid >=95.0% (HPLC)3,7-Dimethyl-7H-purine-2,6,8(1H,3H,9H)-trione
3,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione3,7-Dimethyl-2,6,8-trihydroxypurine3,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneUNII-LR195N9E9A3,7-dimethylurateMFCD000429888-HYDROXYTHEOBROMINESCHEMBL924091
Database identifiers
- CAS
13087-49-5- PubChem CID
- 83126
Properties
Computed structural properties
- XLogP
- -1.3
- 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
LogP
-1.33
-1.33
Physical DescriptionSolid
Collision Cross Section133.95 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 5.84 · 5.84±0.70(Predicted)
- form
- Solid
- color
- Off-white to light yellow
- BRN
- 218966 · 218966
- InChI
- 1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
- InChIKey
- HMLZLHKHNBLLJD-UHFFFAOYSA-N
- SMILES
- CN1C(=O)NC(=O)C2=C1NC(=O)N2C
- FDA UNII
- 195 N9E9A · LR195N9E9A
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
- 3
- safety_code
- 22-24/25
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Pharmacology
Metabolism/Metabolites3,7-Dimethyluric acid is a known human metabolite of theobromine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
Applications
Uses3,7-Dimethyluric Acid is caffeine metabolite which eliminates through urine.
General Description3,7-Dimethyluric acid (3,7-DMU, 3,7-Dimethyl-2,6,8-trihydroxypurine), a purine derivative, is a dimethylated uric acid. It has a pyrimidine ring fused to an imidazole ring. Mechanism of the transformation of theobromine to 3,7-DMU in rat liver microsomal incubations has been investigated.
Suppliers17 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
Related reactions
2 records
Compound notes
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