Ταυτότητα

Dimethyl methotrexate

Δεν αναφέρεται · C22H26N8O5

01Ταυτότητα

Lazychem ID	LC-52208
CAS RN	Δεν αναφέρεται
PubChem CID	118159
Molecular formula	C22H26N8O5
Molecular weight	482.5 g/mol
IUPAC name	dimethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
InChIKey	DIQFVFAFHNQUTG-HNNXBMFYSA-N

02Δομή και στερεοχημεία

Two-dimensional chemical structure of Dimethyl 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)OC)C(=O)OC
InChI	Δεν αναφέρεται

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

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.