API and parent drug

Arbutin

CAS 497-76-7 · C12H16O7 · 1 related records

01API identity and structure

2D structurePubChem CID 440936
2D structure: Arbutin, CAS 497-76-7
Structure of Arbutin (CAS 497-76-7). LazyChem record. Source identity: PubChem CID 440936. Confirm the identifiers before analytical use.Download structure image
API / medicine nameArbutin
CAS RN497-76-7
PubChem CID440936
Molecular formulaC12H16O7
Molecular weight272.25 g/mol
IUPAC name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
Defined stereocentres5
Unassigned stereocentres0
SMILESC1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChINot listed
InChIKeyBJRNKVDFDLYUGJ-RMPHRYRLSA-N

02Stereochemistry

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

Defined stereocentres52D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before 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.

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.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 497-76-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources