Desethylene Posaconazole
기본 정보
- CAS
1370190-94-5- 표준 SMILES
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)cc2)c1=O- InChIKey
HJDOFODAVXYYNP-KYSFZEEUNA-N- 분자식
- C35H40F2N8O4
- 평균 분자량
- 674.7 g/mol
- 단동위원소 질량
- 674.31405811
이름 및 식별자
- 우선 이름
- Desethylene Posaconazole
- IUPAC
- 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
- 영어명
- Posaconazole Impurity 40
- 분자식
- C35H40F2N8O4
- 분자량
- 674.75
이름 및 동의어
1370190-94-5Desethylene PosaconazolePosaconazole Impurity 75Posaconazole Impurity 404-(4-((2-((4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)amino)ethyl)amino)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-oneDesethylenePosaconazoleG5ZFA8FVB2SCHEMBL206288642,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[[2-[[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]amino]ethyl]amino]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol4-(4-((2-((4-(((3R,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)amino)ethyl)amino)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-onePosaconazole Impurity 67Posaconazole Desethylene Impurity
이름 더 보기
N'-((2R,3S)-2-(benzyloxy)pentan-3-yl)formohydrazide oxalate4-(4-((2-((4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)amino)ethyl)amino)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride4-(4-((2-((4-(((3R,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)amino)ethyl)amino)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one (Posaconazole Impurity)
데이터베이스 식별자
- CAS
1370190-94-5- PubChem CID
- 137397399
- UNII
- G5ZFA8FVB2
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 끓는 점
- 847.1 · 847.1±75.0 °C(Predicted)
- 밀도
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.72 · 14.72±0.20(Predicted)
- InChIKey
- HJDOFODAVXYYNP-KYSFZEEUNA-N
- SMILES
- C(N1N=CN=C1)[C@@]1(C2C=CC(F)=CC=2F)OC[C@@H](COC2C=CC(NCCNC3C=CC(N4C=NN([C@@H](CC)[C@@H](O)C)C4=O)=CC=3)=CC=2)C1 |&1:6,17,36,39,r|
화학 및 산업
응용 분야
용도Desethylene Posaconazole is a degradation product of Posaconazole (P689600), which is an orally active triazole antifungal.
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