Идентичност

Sodium Methotrexate

Не е посочено · C20H20N8Na2O5

01Идентичност

Lazychem ID	LC-77775
CAS RN	Не е посочено
PubChem CID	11329481
Molecular formula	C20H20N8Na2O5
Molecular weight	498.4 g/mol
IUPAC name	disodium;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
InChIKey	DASQOOZCTWOQPA-GXKRWWSZSA-L

02Структура и стереохимия

Two-dimensional chemical structure of Sodium Methotrexate — 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 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres	1
Ring count	3
Secondary amines	0
Tertiary amines	1

SMILES	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChI	Не е посочено

03Stereochemistry

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

Defined centres1Structure assigned

Unassigned centres0Structure unspecified

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.