API and parent drug

Pemetrexed disodium heptahydrate

CAS 357166-29-1 · C20H33N5Na2O13 · 0 related records

01API identity and structure

2D structurePubChem CID 135564751
2D structure: Pemetrexed disodium heptahydrate, CAS 357166-29-1
Structure of Pemetrexed disodium heptahydrate (CAS 357166-29-1). LazyChem record. Source identity: PubChem CID 135564751. Confirm the identifiers before analytical use.Download structure image
API / medicine namePemetrexed disodium heptahydrate
CAS RN357166-29-1
PubChem CID135564751
Molecular formulaC20H33N5Na2O13
Molecular weight597.5 g/mol
IUPAC namedisodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate
Defined stereocentres1
Unassigned stereocentres0
SMILESC1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]
InChINot listed
InChIKeyQJVSMHJWAOSBMD-MYXYZBIASA-L

02Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before 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 357166-29-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources