U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H26F2N6OS.C4H6O4
Molecular Weight 614.663
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CARSATRIN SUCCINATE, (S)-

SMILES

OC(=O)CCC(O)=O.O[C@H](CSC1=C2N=CN=C2N=CN1)CN3CCN(CC3)C(C4=CC=C(F)C=C4)C5=CC=C(F)C=C5

InChI

InChIKey=HITUQCDKZKCYIZ-BOXHHOBZSA-N
InChI=1S/C25H26F2N6OS.C4H6O4/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25;5-3(6)1-2-4(7)8/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31);1-2H2,(H,5,6)(H,7,8)/t21-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C4H6O4
Molecular Weight 118.088
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C25H26F2N6OS
Molecular Weight 496.575
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 Dec 16 10:51:51 GMT 2023
Edited
by admin
on Sat Dec 16 10:51:51 GMT 2023
Record UNII
4123E0EV85
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CARSATRIN SUCCINATE, (S)-
Common Name English
BUTANEDIOIC ACID, COMPD. WITH 4-(BIS(4-FLUOROPHENYL)METHYL)-.ALPHA.-((9H-PURIN-6-YLTHIO)METHYL)-1-PIPERAZINEETHANOL (1:1), (S)-
Systematic Name English
Code System Code Type Description
PUBCHEM
76959923
Created by admin on Sat Dec 16 10:51:51 GMT 2023 , Edited by admin on Sat Dec 16 10:51:51 GMT 2023
PRIMARY
FDA UNII
4123E0EV85
Created by admin on Sat Dec 16 10:51:51 GMT 2023 , Edited by admin on Sat Dec 16 10:51:51 GMT 2023
PRIMARY
Related Record Type Details
RACEMATE -> ENANTIOMER