3,7-Dihydro-7-methyl-1H-purin-2,6-dion

7-Methylxanthine

HCID 68374CAS 552-62-5
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
Cn1cnc2[nH]c(=O)[nH]c(=O)c21
InChIKey
PFWLFWPASULGAN-UHFFFAOYSA-N
Summenformel
C6H6N4O2
Durchschnittliche Molmasse
166,14 g/mol
Monoisotopische Masse
166,04907543

Überblick

7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7H-xanthine.

Namen und Bezeichner

Bevorzugter Name
7-Methylxanthine
IUPAC
7-methyl-3H-purine-2,6-dione
Lokaler Name
3,7-Dihydro-7-methyl-1H-purin-2,6-dion
Englischer Name
7-Methylxanthine
Summenformel
C6H6N4O2
Molmasse
166.14

Namen und Synonyme

7-Methylxanthine552-62-5Heteroxanthine7-Methylxanthin3,7-Dihydro-7-methyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-methyl xanthine7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC-7861E9M81NJM6GCHEBI:48991DTXSID60203696
Weitere Namen anzeigen
7-methyl-3H-purine-2,6-dioneNSC 78617-Methylxantine7-methyl-xanthin7-METHYLXANTHINE USP/EP/BP7-METHYLXANTHINE 552-62-5
RefChem:546893DTXCID90126187209-019-0Heteroxanthin7-methyl xanthine2,6-Dihydroxy-7-methylpurine7-Methyl-1H-purine-2,6(3H,7H)-dioneXanthine, 7-methyl-

Datenbank-Bezeichner

CAS
552-62-5
PubChem CID
68374
DTXSID
DTXSID60203696
ChEMBL
CHEMBL321248
ChEBI
CHEBI:48991
UNII
E9M81NJM6G
EC Number
209-019-0
Nikkaji
J1.614D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-0,9
Polarare Oberfläche (TPSA)
76 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
0
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Caffeine
LogP · 2 Einträge

-0.89

-0.89

Melting Point> 300 °C
Physical DescriptionSolid
Collision Cross Section128.75 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt
300 °C · ≥300 °C
Dichte
1.83 · 1.83±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
Löslichkeit
DMSO (Slightly, Heated), Methanol (Slightly, Heated)
Aggregatzustand
Solid
pka
1 · pK1:8.33;pK2:ca;pK3:13 (25°C)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F
10
wgk
3
hs_code
29335990
RTECS-Nr.
ZD8925000
risk_code
26/27/28
hazard_code
T+

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites7-Methylxanthine is a known human metabolite of theobromine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism

Anwendungen

Verwenden7-Methylxanthine can be used as a building block to synthesize tricyclic imidazo[2,1-i]purinone derivatives as potential adenosine receptor antagonists.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.

Zugehörige Reaktionen

8
Reaktionsaufzeichnung erstellen

Verknüpfte Notizen

Wird geladen…