Identité

Amitriptyline N-Glucuronide

CAS 112806-33-4 · C26H31NO6

01Identité

Lazychem IDLC-06008
CAS RN112806-33-4
PubChem CID62981
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 et stéréochimie

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
Ring count4
Secondary amines0
Tertiary amines0
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
InChINon indiqué

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.

04Statut en Inde

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Noms et relations

API et médicament parent

Amitriptyline

Impuretés et composés apparentés

Noms et relations

  • 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

Impuretés et composés apparentés

06Sources