Metabolomics Structure Database
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| MW REGNO: | 42898 |
| Common Name: | Methotrexate |
| Systematic Name: | (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid |
| RefMet Name: | Methotrexate |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C20H22N8O5 |
| InChIKey: | FBOZXECLQNJBKD-ZDUSSCGKSA-N |
| ClassyFire superclass: | Organoheterocyclic compounds [C0000002] |
| ClassyFire class: | Pteridines and derivatives [C0000109] |
| ClassyFire subclass: | Pterins and derivatives [C0000110] |
| ClassyFire direct parent: | Folic acids [C0003039] |
| Massbank MS spectra: | View MS spectra |
| SMILES: | CN(Cc1cnc2c(c(N)nc(N)n2)n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
Calculated physicochemical properties (?):
| Heavy Atoms: | 33 |
| Rings: | 3 |
| Aromatic Rings: | 3 |
| Rotatable Bonds: | 9 |
| van der Waals Molecular volume: | 387.69 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 210.54 Å2 molecule-1 |
| Hydrogen Bond Donors: | 5 |
| Hydrogen Bond Acceptors: | 10 |
| logP: | 0.55 |
| Molar Refractivity: | 118.77 |
| Fraction sp3 Carbons: | 0.25 |
| sp3 Carbons: | 5 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
