(Q27293926)

Lamotrigine 2-N-glucuronide (English)

3,5-diamino-2-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-6-(2,3-dichlorophenyl)-1,2lambda5,4-triazin-2-ylium

14 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₅H₁₆Cl₂N₅O₆⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)N)N

1 reference

Lamotrigine 2-N-glucuronide (English)

14 October 2016

isomeric SMILES

C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N)N

1 reference

Lamotrigine 2-N-glucuronide (English)

InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

Lamotrigine 2-N-glucuronide (English)

IEVMENHZPOWVGO-XPORZQOISA-O

14 October 2016

InChIKey

1 reference

Global Substance Registration System

Lamotrigine 2-N-glucuronide (English)

14 October 2016

1 reference

UNII

XO321MNH5M

lamotrigine N2-glucuronide (English)

IEVMENHZPOWVGO-XPORZQOISA-O

14 October 2016

133310-19-7

1 reference

InChIKey

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=133310-19-7

1 reference

3,5-Diamino-6-(2,3-dichlorophenyl)-2-(beta-D-glucopyranuronosyl)-1,2,4-triazin-2-ium (English)

14 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

Lamotrigine 2-N-glucuronide (English)

14 October 2016

1 reference

1 reference

DSSTOX compound identifier

DTXCID7080564

0 references

Human Metabolome Database ID

HMDB0061103

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

IEVMENHZPOWVGO-XPORZQOISA-O

UNII

XO321MNH5M

1 reference

stated in

Global Substance Registration System

UNII

XO321MNH5M

lamotrigine N2-glucuronide (English)