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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H25FN8O4
Molecular Weight 532.5263
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PLEVITREXED, (R)-

SMILES

CC1=NC(=O)C2=C(N1)C=C(C)C(CN(CC#C)C3=CC(F)=C(C=C3)C(=O)N[C@H](CCC4=NN=NN4)C(O)=O)=C2

InChI

InChIKey=IEJSCSAMMLUINT-OAQYLSRUSA-N
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H25FN8O4
Molecular Weight 532.5263
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 Thu Jul 06 08:14:41 UTC 2023
Edited
by admin
on Thu Jul 06 08:14:41 UTC 2023
Record UNII
7PC8918P3Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PLEVITREXED, (R)-
Common Name English
1H-TETRAZOLE-5-BUTANOIC ACID, .ALPHA.-((4-(((1,4-DIHYDRO-2,7-DIMETHYL-4-OXO-6-QUINAZOLINYL)METHYL)-2-PROPYNYLAMINO)-2-FLUOROBENZOYL)AMINO)-, (.ALPHA.R)-
Common Name English
(2R)-2-((4-(((2,7-DIMETHYL-4-OXO-1,4-DIHYDROQUINAZOLIN-6-YL)METHYL)(PROP-2-YNYL)AMINO)-2-FLUOROBENZOYL)AMINO)-4-(1H-TETRAZOL-5-YL)BUTANOIC ACID
Systematic Name English
Code System Code Type Description
CAS
153537-74-7
Created by admin on Thu Jul 06 08:14:41 UTC 2023 , Edited by admin on Thu Jul 06 08:14:41 UTC 2023
PRIMARY
FDA UNII
7PC8918P3Q
Created by admin on Thu Jul 06 08:14:41 UTC 2023 , Edited by admin on Thu Jul 06 08:14:41 UTC 2023
PRIMARY
PUBCHEM
135531321
Created by admin on Thu Jul 06 08:14:41 UTC 2023 , Edited by admin on Thu Jul 06 08:14:41 UTC 2023
PRIMARY
EPA CompTox
DTXSID70165352
Created by admin on Thu Jul 06 08:14:41 UTC 2023 , Edited by admin on Thu Jul 06 08:14:41 UTC 2023
PRIMARY
Related Record Type Details
ENANTIOMER -> ENANTIOMER
RACEMATE -> ENANTIOMER