Molecular properties
- Formula
- C20H22N8O5
- Molar mass
- 454.45 g·mol−1
- Exact mass
- 454.1713 Da
- 14
- PubChem CID
- 126941
Molecule record
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
C20H22N8O5
454.45 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Amide
Aromatic ring
Carboxylic acid
Primary amine
Secondary amine
Tertiary amine
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 59-05-2
- Amethopterin
- Amethopterine
- Antifolan
- Brimexate
- Emtexate
- Emthexat
- Farmitrexat
Show all 24 synonyms
- Hdmtx
- L-Amethopterin
- Ledertrexate
- Maxtrex
- Medsatrexate
- Metatrexan
- Methoblastin
- Methotextrate
- Methotrexat
- Methotrexatum
- Methylaminopterinum
- Metotrexato
- NSC-740
- Rasuvo
- Rheumatrex
- methotrexate
Structure identifiers
- Canonical SMILES
- CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Isomeric 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
- InChI
- InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
- InChIKey
- FBOZXECLQNJBKD-ZDUSSCGKSA-N
- PubChem CID
- 126941
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.