Elvitegravir acyl glucuronide
기본 정보
- CAS
870649-25-5- 표준 SMILES
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cn2[C@H](CO)C(C)C- InChIKey
WPHAZPCTEVBKES-JEPPDLIRSA-N- 분자식
- C29H31ClFNO11
- 평균 분자량
- 624 g/mol
- 단동위원소 질량
- 623.1569667
이름 및 식별자
- 우선 이름
- Elvitegravir acyl glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 영어명
- Elvitegravir Acyl Glucuronide
- 분자식
- C29H31ClFNO11
- 분자량
- 624.0079432
이름 및 동의어
Elvitegravir acyl glucuronide870649-25-5Elvitegravir (m4)UNII-F7LG22FZCHF7LG22FZCH(2S,3S,4S,5R,6S)-6-[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidbeta-D-Glucopyranuronic acid, 1-(6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1S)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-3-quinolinecarboxylate)SCHEMBL4364786Elvitegravir Acyl-ss-D-GlucuronideElvitegravir-acyl-glucuronide (M4)(2S,3S,4S,5R,6S)-6-((6-(3-Chloro-2-fluorobenzyl)-1-((S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidQ27277774
이름 더 보기
Elvitegravir Impurity 3Elvitegravir Acyl-beta-D-Glucuronideβ-D-Glucopyranuronic acid, 1-[6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylate]
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(6-((3-CHLORO-2-FLUOROPHENYL)METHYL)-1,4-DIHYDRO-1-((1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL)-7-METHOXY-4-OXO-3-QUINOLINECARBOXYLATE)beta-D-Glucopyranuronic Acid 1-[6-[(3-Chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylate]Elvitegravir Acyl Glucuronide; ss-D-Glucopyranuronic acid, 1-[6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylate]
데이터베이스 식별자
- CAS
870649-25-5- PubChem CID
- 57678650
- UNII
- F7LG22FZCH
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,060
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Elvitegravir
물리화학적 성질
- 끓는 점
- 844 · 844.0±65.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.66 · 2.66±0.70(Predicted)
화학 및 산업
응용 분야
용도Elvitegravir acyl glucuronide is a derivative of Elvitegravir (E509000), an HIV integrase strand transfer inhibitor that is used to maintain long-term suppression of HIV-type 1.
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