Methotrexate

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Systematic / IUPAC Name: N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid

ID: Reference2308

Other Names: Amethopterin;
Trexall;
Abitrexate;
Mexate;
Methylaminopterin ; more

Formula: C20H22N8O5

Class: Therapeutics/Prescription Drugs Sports Doping Drugs

Spectral Data

Methotrexate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 3
No. of Spectra 283
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/20/2015 1:34:43 PM
View Mass Spec Data > >

Identificators

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
InChI Key FBOZXECLQNJBKD-ZDUSSCGKSA-N
Canonical SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
CAS 59052
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Other Names Amethopterin;
Trexall;
Abitrexate;
Mexate;
Methylaminopterin;
Ledertrexate;
Antifolan;
Emtexate;
Metatrexan;
Folex;
Methylaminopterinum;
Methotrexat;
Methotrexatum;
Metotrexato;
Maxtrex;
4-Amino-10-methylfolic acid;
L-Amethopterin;
Folex-pfs;
Methotrexat-ebewe;
(+)-4-Amino-10-methylfolic acid;
Mexate-Aq;
(S)-2-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioic acid;
(+)-Amethopterin;
(2S)-2-({4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl}amino)pentanedioic acid;
L-(+)-N-(p-{[(2,4-Diamino-6-pteridinyl)methyl]methylamino}benzoyl)glutamic acid;
N-(p-{[(2,4-Diamino-6-pteridinyl)methyl]methylamino}benzoyl)-L-(+)-glutamic acid;
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl]methylamino}benzoyl)-L-glutamic acid;
Glutamic acid, N-(p-{[(2,4-diamino-6-pteridinyl)methyl]methylamino}benzoyl), L-;
N-[(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid;
Amethopterine;
Arbitrexate;
Bendatrexat;
Meisusheng;
Methotextrate;
Methotrate;
Alltrex;
Artrait;
Atrexel;
Carditrex;
Dermotrex;
Ebetrex;
Metolate;
Zexate;
(2S)-2-[(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid;
L-Methotrexate;
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl] methylamino}benzoyl)-L-glutamic acid

In Other Databases

HMDb HMDB14703
ChEMBL CHEMBL34259
DrugBank DB00563
KEGG C01937; D00142; D02115
ChEBI CHEBI:44185
Wikipedia Methotrexate
ChemSpider 112728
PubChem 126941