API and parent drug

Sodium Alendronate Trihydrate

CAS 121268-17-5 · C4H18NNaO10P2 · 4 related records

01API identity and structure

2D structurePubChem CID 62958
2D structure: Sodium Alendronate Trihydrate, CAS 121268-17-5
Structure of Sodium Alendronate Trihydrate (CAS 121268-17-5). LazyChem record. Source identity: PubChem CID 62958. Confirm the identifiers before analytical use.Download structure image
API / medicine nameSodium Alendronate Trihydrate
CAS RN121268-17-5
PubChem CID62958
Molecular formulaC4H18NNaO10P2
Molecular weight325.1 g/mol
IUPAC nameMonosodium trihydrogen (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate
Defined stereocentres0
Unassigned stereocentres2
SMILESOC(P(O)(O)=O)(P(O)([O-])=O)CCCN.[Na+]
InChINot listed
InChIKeyCAKRAHQRJGUPIG-UHFFFAOYSA-M

02Stereochemistry

The published structure contains 0 defined and 2 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres22D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 4Before 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.

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 121268-17-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources