Identidade

NNAL-N-glucuronide

Não indicado · C16H23N3O8

01Identidade

Lazychem ID	LC-40655
CAS RN	Não indicado
PubChem CID	53297450
Molecular formula	C16H23N3O8
Molecular weight	385.37 g/mol
IUPAC name	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[1-hydroxy-4-[methyl(nitroso)amino]butyl]pyridin-1-ium-1-yl]oxane-2-carboxylate
InChIKey	VSVYJUYJFLYYSI-UKOUFMKDSA-N

02Estrutura e estereoquímica

Two-dimensional chemical structure of NNAL-N-glucuronide — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres, contains an N-nitroso substructure. These statements are calculated from the published structure string.

Defined stereocentres	5
Ring count	2
Secondary amines	0
Tertiary amines	1

SMILES	CN(CCCC(C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O)N=O
InChI	Não indicado

03Stereochemistry

The published structure contains 5 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

2 records

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.