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7,9-Dihydro-1-methyl-1H-purin-2,6,8(3H)-trion
1-U · 1MUA · 1-Methyluric acid · 1-Methyluric acid ,98% · Theophylline Impurity 17 · 1-METHYLURIC ACID USP/EP/BP · 1-METHYL-2,6,8-TRIHYDROXYPURINE · 1-Methyl-1H-purine-2,6,8(3H,7H,9H)-trione
Identifikatoren & physikalische Daten
| CAS No. | 708-79-2 |
|---|---|
| Summenformel | C6H6N4O3 |
| Durchschnittliche Molmasse | 182,14 g/mol |
| Monoisotopische Masse | 182,04399007 g/mol |
| SMILES | Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O |
| InChIKey | QFDRTQONISXGJA-UHFFFAOYSA-N |
| PubChem CID | 69726 |
| ChEMBL | CHEMBL793 |
| ChEBI | CHEBI:68441 |
| EC No. | 211-905-7 |
| DTXSID | DTXSID70221063 |
| Lokaler Name | 7,9-Dihydro-1-methyl-1H-purin-2,6,8(3H)-trion |
Chemische & physikalische Eigenschaften
| XLogP | -0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 90,5 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 359 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Caffeine, Theophylline |
| LogP (Verteilungskoeffizient) | -0.57 |
| Löslichkeit | 5 mg/mLAqueous Base (Slightly, Heated), DMSO (Slightly, Heated, Sonicated)1.585g/L(temperature not stated) |
| Physical Description | Solid |
| Collision Cross Section | 129.18 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Schmelzpunkt | >325°C |
| Siedepunkt | 315.51°C (rough estimate) |
| Dichte | 1.5283 (rough estimate) |
| Brechungsindex | 1.6500 (estimate) |
| Lagerbedingungen | Refrigerator |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 5.60±0.50(Predicted) |
| Farbe | Pale Yellow to Pale Brown |
| BRN | 195190 |
| InChI | 1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) |
| InChIKey | QFDRTQONISXGJA-UHFFFAOYSA-N |
| SMILES | CN1C(=O)NC2=C(NC(=O)N2)C1=O |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29242990 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Methyluric acid, a metabolite of Theophylline, has been used:for the determination of uric acid in stool samples by liquid chromatography and tandem mass spectrometryin turbidimetric assay of synthetic urine samplesas a substrate for CYP1A2(cytochrome P450 family 1 subfamily A member 2) assay