Identidade

Entecavir Impurity 44

Não indicado · C17H22ClN5O4

01Identidade

Lazychem ID	LC-40130
CAS RN	Não indicado
PubChem CID	56652930
Molecular formula	C17H22ClN5O4
Molecular weight	395.8 g/mol
IUPAC name	tert-butyl N-[6-chloro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]purin-2-yl]carbamate
InChIKey	KWCLFRSKTVJCQY-DCAQKATOSA-N

02Estrutura e estereoquímica

Two-dimensional chemical structure of Entecavir Impurity 44 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	3
Ring count	3
Secondary amines	0
Tertiary amines	0

SMILES	CC(C)(C)OC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2[C@H]3C[C@@H]([C@H](C3=C)CO)O
InChI	Não indicado

03Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 8Before 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.