2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2R)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-L-threo-pentitol

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C37H42F2N8O4
Molecular Weight	700.7774
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2R)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-L-threo-pentitol

Structure Search

SMILES

CC[C@@H]([C@@H](C)O)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@H]5CO[C@@](CN6C=NC=N6)(C5)C7=CC=C(F)C=C7F)C=C4

InChI

InChIKey=RAGOYPUPXAKGKH-XSGZROFYSA-N

InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35+,37-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C37H42F2N8O4
Molecular Weight	700.7774
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 `Wed Apr 02 17:51:17 GMT 2025` Edited by `admin` on `Wed Apr 02 17:51:17 GMT 2025`
Record UNII	8VA8RY4AL9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Posaconazole Impurity (S,S,S,R)

Preferred Name

English

2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2R)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-L-threo-pentitol

Systematic Name

English

L-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2R)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-

Systematic Name

English

Code System Code Type Description

CAS

2243785-99-9

Created by admin on Wed Apr 02 17:51:17 GMT 2025 , Edited by admin on Wed Apr 02 17:51:17 GMT 2025

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PUBCHEM

94865927

Created by admin on Wed Apr 02 17:51:17 GMT 2025 , Edited by admin on Wed Apr 02 17:51:17 GMT 2025

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FDA UNII

8VA8RY4AL9

Created by admin on Wed Apr 02 17:51:17 GMT 2025 , Edited by admin on Wed Apr 02 17:51:17 GMT 2025

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