Mycophenolic acid glucuronide

HCID 6442661CAS 31528-44-6

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Grundinformationen

Standard-SMILES: COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: BYFGTSAYQQIUCN-HGIHDBQLSA-N
Summenformel: C23H28O12
Durchschnittliche Molmasse: 496,5 g/mol
Monoisotopische Masse: 496,15807632

Namen und Bezeichner

Bevorzugter Name: Mycophenolic acid glucuronide
IUPAC: (2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Englischer Name: Mycophenolic acid glucuronide
Summenformel: C23H28O12
Molmasse: 496.46

Namen und Synonyme

mycophenolic acid glucuronide31528-44-6Mycophenolic acid glucosiduronateMycophenolic acid 7-O-glucuronide54TS5J9T0KDTXSID401043388MPAG cpdRefChem:160314DTXCID501525961beta-D-glucopyranosiduronic acid, 5-((2E)-5-carboxy-3-methyl-2-penten-1-yl)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranylMycophenolic Acid beta-D-GlucuronideMycophenolic Acid ?-D-Glucuronide

Weitere Namen anzeigen

Mycophenolic Acid -D-GlucuronideMycophenolic Acid β-D-GlucuronideMycophenolic acid-O-β-D-glucuronideMycophenolic acid O-β-D-glucuronideMycophenolic acid O-b-D-glucuronideMycophenolic acid β-D-glucuronide ,98%

(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-((5-((E)-5-Carboxy-3-methylpent-2-en-1-yl)-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-4-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidMycophenolic acid b-D-glucuronideMPAGMycophenolic acid-7-O-glucuronideMFCD09878308Mycophenolic acid-Mycophenolic Acid Phenyl Glucuronide

Datenbank-Bezeichner

CAS: 31528-44-6
PubChem CID: 6442661
DTXSID: DTXSID401043388
UNII: 54TS5J9T0K
EC Number: 803-548-6
Nikkaji: J1.523.146G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 189 Å²
H-Brücken-Donoren: 5
H-Brücken-Akzeptoren: 12
Frei drehbare Bindungen: 9
Schwere Atome: 35
Formalladung: 0
Komplexität: 827

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-100°C
Siedepunkt: 875.7 · 875.7±65.0 °C(Predicted)
Dichte: 1.502 · 1.502±0.06 g/cm3(Predicted)
Flammpunkt: 2 ℃ · 2℃
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Löslichkeit: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 2.76 · 2.76±0.70(Predicted)
Farbe: White to Pale Beige
Stabilität: Hygroscopic
InChIKey: BYFGTSAYQQIUCN-HGIHDBQLSA-N
SMILES: COc1c(C)c2COC(=O)c2c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c1C\C=C(/C)CCC(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 2
ridadr: UN 1648 3 / PGII
hs_code: 29389090
risk_code: 11-20/21/22-36
hazard_code: F,Xn
safety_code: 16-26-36/37
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesMycophenolic acid glucuronide is a known human metabolite of mycophenolic acid.

Anwendungen · 1 Eintrag

VerwendenA metabolite of Mycophenolic Acid, an antibiotic produced by Penicillium brevi-compactum, P. Stoloniferum and related spp. A selective inhibitor of lymphocyte proliferation by blocking inosine monoph osphate dehydrogenase, an enzyme involved in the de novo synthesis of purine nucleotides.