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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H22F3N5O4S2
Molecular Weight 469.502
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFANYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

SMILES

CSCCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

InChI

InChIKey=ZGVUPMJCZYBIDI-IDTAVKCVSA-N
InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H22F3N5O4S2
Molecular Weight 469.502
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:02:12 UTC 2023
Edited
by admin
on Fri Jul 07 00:02:12 UTC 2023
Record UNII
39WQB3ZG8Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFANYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL
Systematic Name English
ADENOSINE, N-(2-(METHYLTHIO)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)THIO)-
Systematic Name English
AR-C69712XX
Code English
Code System Code Type Description
CAS
163706-58-9
Created by admin on Fri Jul 07 00:02:12 UTC 2023 , Edited by admin on Fri Jul 07 00:02:12 UTC 2023
PRIMARY
FDA UNII
39WQB3ZG8Z
Created by admin on Fri Jul 07 00:02:12 UTC 2023 , Edited by admin on Fri Jul 07 00:02:12 UTC 2023
PRIMARY
PUBCHEM
10600409
Created by admin on Fri Jul 07 00:02:12 UTC 2023 , Edited by admin on Fri Jul 07 00:02:12 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
TRACES
FECAL; URINE
PARENT -> METABOLITE
MAJOR
PLASMA