기본 정보
- 표준 SMILES
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
LXBIFEVIBLOUGU-JGWLITMVSA-N- 분자식
- C6H13NO4
- 평균 분자량
- 163.17 g/mol
- 단동위원소 질량
- 163.0844579
개요
Duvoglustat is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as a hypoglycemic agent, a hepatoprotective agent, an anti-HIV agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-obesity agent, a plant metabolite and a bacterial metabolite. It is a piperidine alkaloid and a 2-(hydroxymethyl)piperidine-3,4,5-triol.
이름 및 식별자
- 우선 이름
- Deoxynojirimycin
- IUPAC
- (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
이름 및 동의어
19130-96-2DUVOGLUSTATdeoxynojirimycinMoranolin1,5-Dideoxy-1,5-imino-D-glucitolD-1-deoxynojirimycin1 DeoxynojirimycinNojirimycin, 1-deoxy-BAY-h-55955-Amino-1,5-dideoxy-D-glucopyranose1,5-dideoxy-1,5-imino-FZ56898FLE
이름 더 보기
CHEBI:44369DTXSID701726473,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-duvoglustatumRefChem:388743DTXCID4095138606-239-21-DEOXYNOJIRIMYCIN
데이터베이스 식별자
- CAS
19130-96-2- PubChem CID
- 29435
- DTXSID
DTXSID70172647- ChEMBL
CHEMBL307429- ChEBI
CHEBI:44369- UNII
- FZ56898FLE
- EC Number
- 606-239-2
- Nikkaji
- J261.805B
물성
구조 계산 물성
- XLogP
- -2.3
- 극성 표면적
- 93 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 132
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Antibiotics
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 96% (24 of 25) of all reports.
Not Classified
Aggregated GHS information provided per 25 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Status: Active Update: 17-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8108
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
관련 반응
12건
연결된 노트
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