2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H40F2N8O4
Molecular Weight	686.7508
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-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Structure Search

SMILES

CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCNC4=C(C3)C=C(OC[C@@H]5CO[C@](CN6C=NC=N6)(C5)C7=C(F)C=C(F)C=C7)C=C4

InChI

InChIKey=LWBSOLBLKXOODD-ZPTVKFTMSA-N

InChI=1S/C36H40F2N8O4/c1-3-34(24(2)47)46-35(48)45(23-42-46)29-7-5-28(6-8-29)43-13-12-40-33-11-9-30(14-26(33)17-43)49-18-25-16-36(50-19-25,20-44-22-39-21-41-44)31-10-4-27(37)15-32(31)38/h4-11,14-15,21-25,34,40,47H,3,12-13,16-20H2,1-2H3/t24-,25+,34-,36-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C36H40F2N8O4
Molecular Weight	686.7508
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 17:55:48 GMT 2025` Edited by `admin` on `Wed Apr 02 17:55:48 GMT 2025`
Record UNII	K4GNW29UJB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Systematic Name

English

Posaconazole Benzodiazepine Impurity

Preferred Name

English

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-

Systematic Name

English

Posaconazole Impurity 22

Common Name

English

Code System Code Type Description

CAS

1388148-30-8

Created by admin on Wed Apr 02 17:55:48 GMT 2025 , Edited by admin on Wed Apr 02 17:55:48 GMT 2025

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PUBCHEM

131873283

Created by admin on Wed Apr 02 17:55:48 GMT 2025 , Edited by admin on Wed Apr 02 17:55:48 GMT 2025

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FDA UNII

K4GNW29UJB

Created by admin on Wed Apr 02 17:55:48 GMT 2025 , Edited by admin on Wed Apr 02 17:55:48 GMT 2025

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