Chemical identity

Amitriptyline N-Glucuronide

CAS 112806-33-4 · C26H31NO6

01Identity

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

Lazychem IDLC-06008
PubChem CID62981
NameAmitriptyline N-Glucuronide
CAS RN112806-33-4
Molecular formulaC26H31NO6
Molecular weight453.54 g/mol
IUPAC name(2S,3S,4S,5R)-6-((3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)propyl)dimethylammonio)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
InChIKeyWXMXRAPAGYPAJI-ARXROMJUSA-N

02Structure identifiers

2D structurePubChem CID 62981
Two-dimensional chemical structure of Amitriptyline N-Glucuronide, CAS 112806-33-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O
InChINot listed
Formula from structureC26H31NO6
Molecular weight from structure453.54 g/mol

03Stereochemistry

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

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
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 / RCSNO EXACT MATCH FOUNDCAS 112806-33-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 112806-33-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Amitriptyline

View API and impurity family

Other names

  • Amitriptyline N-glucuronide
  • 112806-33-4
  • AT-N-Gluc
  • RefChem:112105
  • Amitriptyline N-
  • A-D-Glucuronide
  • (2S,3S,4S,5R,6R)-6-[dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
  • SCHEMBL31656378
  • 1-Propanaminium, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-beta-D-glucopyranuronosyl-N,N-dimethyl-, hydroxide, inner salt
  • DA-61024
  • HY-137339
  • CS-0137926

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