Grundinformationen
- CAS
33868-03-0- Standard-SMILES
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O- InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N- Summenformel
- C7H8N4O3
- Durchschnittliche Molmasse
- 196,16 g/mol
- Monoisotopische Masse
- 196,05964013
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 1,7-Dimethyluric Acid
- IUPAC
- 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
- Lokaler Name
- 7,9-Dihydro-1,7-dimethyl-1H-purin-2,6,8(3H)-trion
- Englischer Name
- 1,7-DIMETHYLURIC ACID
- Summenformel
- C7H8N4O3
- Molmasse
- 196.16
Namen und Synonyme
1,7-Dimethyluric acid33868-03-07,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trione1,7-dimethyl-3,9-dihydropurine-2,6,8-trioneZ633Z7KAJUDTXSID30187499CHEBI:684491,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneRefChem:907057DTXCID90109990251-706-21,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
Weitere Namen anzeigen
1,7-DIMETHYL-2,6,8-TRIHYDROXYPURINE1,7-dimethylutic acid Solution, 100ppm1,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione1,7-Dimethyl-7H-purine-2,6,8(1H,3H,9H)-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,7-dimethyl-
MFCD000057131H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,7-dimethyl-UNII-Z633Z7KAJUNOFNCLGCUJJPKU-UHFFFAOYSA-N1,7-dimethylurateEINECS 251-706-28-hydroxyparaxanthine1,7-dimethyl uric acid
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 81,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 386
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP-0.22
Physical DescriptionSolid
Collision Cross Section134.06 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · ≥300 °C
- storage temp.
- Refrigerator
- Löslichkeit
- DMSO (Slightly, Heated)
- Aggregatzustand
- Solid
- Farbe
- White to Pale Beige
- BRN
- 219682 · 219682
- 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
- SMILES
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites1,7-Dimethyluric acid is a known human metabolite of paraxanthine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
Anwendungen
Beschreibung1,7-Dimethyluric acid is a metabolite of caffeine produced by the action of xanthine oxidase on paraxanthine. It can be detected in urine as a biomarker of caffeine consumption.
Verwenden1,7-Dimethyluric acid is the suitable reagent used for the simultaneous determination of plasma levels of theophylline and its metabolites without interference from caffeine or caffeine metabolites by HPLC.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter22 Anbieter
艾吉析科技（上海）有限公司17717235263 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [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]
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…