Chemical identity

Opicapone 3-O-Glucuronide

CAS 1428009-74-8 · C21H18Cl2N4O12

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-24149
PubChem CID177837209
NameOpicapone 3-O-Glucuronide
CAS RN1428009-74-8
Molecular formulaC21H18Cl2N4O12
Molecular weight589.29 g/mol
IUPAC name3-(5-(3-(((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl)-2,5-dichloro-4,6-dimethylpyridine 1-oxide
InChIKeyKOUQOUIWPDYPRE-KUSYAZKWSA-N

02Structure identifiers

2D structurePubChem CID 177837209
2D structure: Opicapone 3-O-Glucuronide, CAS 1428009-74-8
Structure of Opicapone 3-O-Glucuronide (CAS 1428009-74-8). LazyChem record. Source identity: PubChem CID 177837209. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H18Cl2N4O12
InChIKeyKOUQOUIWPDYPRE-KUSYAZKWSA-N
Ring count4
Defined stereocentres5
Unassigned stereocentres0
SMILESCC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)[N+](=O)[O-]
InChIInChI=1S/C21H18Cl2N4O12/c1-5-10(17(23)26(34)6(2)11(5)22)18-24-19(39-25-18)7-3-8(27(35)36)12(28)9(4-7)37-21-15(31)13(29)14(30)16(38-21)20(32)33/h3-4,13-16,21,28-31H,1-2H3,(H,32,33)/t13-,14-,15+,16-,21+/m0/s1

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres52D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1428009-74-8 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1428009-74-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Opicapone

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources