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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H24N8O5
Molecular Weight 468.4667
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHOTREXATE 1-METHYL ESTER

SMILES

CN(Cc1cnc2c(c(N)[nH]c(=N)n2)n1)c3ccc(cc3)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)OC

InChI

InChIKey=JYFDQHNTJJOKAS-AWEZNQCLSA-N
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34-2)7-8-15(30)31/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H4,22,23,24,27,28)/t14-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H24N8O5
Molecular Weight 468.4667
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:59:06 UTC 2021
Edited
by admin
on Sat Jun 26 09:59:06 UTC 2021
Record UNII
5NL2U9S7K1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
METHOTREXATE 1-METHYL ESTER
Common Name English
METHOTREXATE SPECIFIED IMPURITY I [EP]
Common Name English
METHOTREXATE RELATED COMPOUND I
USP  
Common Name English
L-GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, 1-METHYL ESTER
Systematic Name English
(4S)-4-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)METHYLAMINO)BENZOYL)AMINO)-5-METHOXY-5-OXOPENTANOIC ACID
Systematic Name English
METHOTREXATE .ALPHA.-METHYL ESTER
Common Name English
METHOTREXATE RELATED COMPOUND I [USP]
Common Name English
Code System Code Type Description
FDA UNII
5NL2U9S7K1
Created by admin on Sat Jun 26 09:59:07 UTC 2021 , Edited by admin on Sat Jun 26 09:59:07 UTC 2021
PRIMARY
PUBCHEM
72941585
Created by admin on Sat Jun 26 09:59:07 UTC 2021 , Edited by admin on Sat Jun 26 09:59:07 UTC 2021
PRIMARY
CAS
66147-29-3
Created by admin on Sat Jun 26 09:59:07 UTC 2021 , Edited by admin on Sat Jun 26 09:59:07 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
If present, methotrexate dimethylamide and Methotrexate related compound I may not be completely resolved by the method. These peaks are integrated together to determine conformance (NMT 0.2%)
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP