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Details

Stereochemistry RACEMIC
Molecular Formula C20H22N8O5
Molecular Weight 454.4401
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHOTREXATE, (+/-)-

SMILES

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

InChI

InChIKey=FBOZXECLQNJBKD-UHFFFAOYSA-N
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)

HIDE SMILES / InChI

Molecular Formula C20H22N8O5
Molecular Weight 454.4401
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 22:07:11 UTC 2021
Edited
by admin
on Fri Jun 25 22:07:11 UTC 2021
Record UNII
99ITO15X8S
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
METHOTREXATE, (+/-)-
Common Name English
DL-METHOTREXATE
Common Name English
DL-AMETHOPTERIN
Common Name English
DL-GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-
Systematic Name English
NSC-757113
Code English
NSC-117356
Code English
N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)GLUTAMIC ACID
Systematic Name English
(+/-)-METHOTREXATE
Common Name English
GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-
Systematic Name English
Code System Code Type Description
PUBCHEM
4112
Created by admin on Fri Jun 25 22:07:11 UTC 2021 , Edited by admin on Fri Jun 25 22:07:11 UTC 2021
PRIMARY
CAS
60388-53-6
Created by admin on Fri Jun 25 22:07:11 UTC 2021 , Edited by admin on Fri Jun 25 22:07:11 UTC 2021
PRIMARY
ECHA (EC/EINECS)
262-213-7
Created by admin on Fri Jun 25 22:07:11 UTC 2021 , Edited by admin on Fri Jun 25 22:07:11 UTC 2021
PRIMARY
FDA UNII
99ITO15X8S
Created by admin on Fri Jun 25 22:07:11 UTC 2021 , Edited by admin on Fri Jun 25 22:07:11 UTC 2021
PRIMARY
Related Record Type Details
ENANTIOMER -> RACEMATE
Related Record Type Details
METABOLITE -> PARENT