Ταυτότητα

7-Hydroxymethotrexate

Δεν αναφέρεται · C20H22N8O6

01Ταυτότητα

Lazychem ID	LC-48841
CAS RN	Δεν αναφέρεται
PubChem CID	5484402
Molecular formula	C20H22N8O6
Molecular weight	470.4 g/mol
IUPAC name	(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
InChIKey	HODZDDDNGRLGSI-NSHDSACASA-N

02Δομή και στερεοχημεία

Two-dimensional chemical structure of 7-Hydroxymethotrexate — 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=NC2=C(N=C(N=C2NC1=O)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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

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.