기본 정보
- CAS
187227-45-8- 표준 SMILES
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O- InChIKey
NENPYTRHICXVCS-YNEHKIRRSA-N- 분자식
- C14H24N2O4
- 평균 분자량
- 284.35 g/mol
- 단동위원소 질량
- 284.17360725
개요
Oseltamivir acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an amino acid, an acetate ester and a primary amino compound.
이름 및 식별자
- 우선 이름
- Ro 64-0802
- IUPAC
- (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
- 영어명
- Oseltamivir acid
- 분자식
- C14H24N2O4
- 분자량
- 284.35
이름 및 동의어
Oseltamivir acid187227-45-8Ro 64-0802Oseltamivir free acidRo-64-0802Oseltamivir acid, (-)-K6106LV5Q81-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-RO-640802CHEBI:73139DTXSID50171996(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
이름 더 보기
Oseltamivir impurity CAids095377Aids-095377Oseltamiviracid/GS4071Oseltamivir acid, >=98%
RefChem:56723DTXCID6094487Oseltamivir carboxylateGS4071GS 4071GS-4071Oseltamivir-carboxylateCHEMBL674
데이터베이스 식별자
- CAS
187227-45-8- PubChem CID
- 449381
- DTXSID
DTXSID50171996- ChEMBL
CHEMBL2296412- ChEBI
CHEBI:73139
물성
구조 계산 물성
- XLogP
- -1.9
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 391
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 183 · 183-185°C
- 끓는 점
- 508.7 · 508.7±50.0 °C(Predicted)
- 밀도
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 용해도
- 14.2 mg/mL · ≥14.2 mg/mL in DMSO; ≥46.1 mg/mL in H2O with gentle warming; ≥97 mg/mL in EtOH with gentle warming
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.13 · 4.13±0.60(Predicted)
- 색상
- White to off-white
- 주요 응용
- 의약품(소분자)
- InChI
- InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
- InChIKey
- NENPYTRHICXVCS-YNEHKIRRSA-N
- SMILES
- C1(C(O)=O)C[C@H](N)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C=1
- EPA
- 1 · 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)- (187227-45-8)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 9999999999
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC CodeJ05AH02
FDA Pharmacological Classification
K6106LV5Q8
OSELTAMIVIR ACID
Established Pharmacologic Class [EPC] - Neuraminidase Inhibitor
Mechanisms of Action [MoA] - Neuraminidase Inhibitors
Oseltamivir acid is a Neuraminidase Inhibitor. The mechanism of action of oseltamivir acid is as a Neuraminidase Inhibitor.
OSELTAMIVIR ACID
용도 및 제조
Use ClassificationPharmaceuticals -> Transformation products
응용 분야
개요Oseltamivir (GS-4104) is an antiviral prodrug targeted against the influenza viruses. Oseltamivir acid is the active metabolite of oseltamivir. It acts as an inhibitor of influenza neuraminidases A and B (IC50 = 0.1 to 4.9 nM for both enzymes), in this way preventing virus budding and release.
용도Oseltamivir Acid is a metabolite of Oseltamivir (O701000).
공급사100 곳
苏州道澜生物医药科技有限公司15952404857 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
济南百隆化学有限公司
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