기본 정보
- CAS
52692-73-6- 표준 SMILES
C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.Cn1c(=O)c2c(ncn2CCCS(=O)(=O)[O-])n(C)c1=O- InChIKey
CEQHVFZVZYTNHN-UFBPGTJLSA-M- 분자식
- C28H37N5O9S
- 평균 분자량
- 619.7 g/mol
- 단동위원소 질량
- 619.23119895
이름 및 식별자
- 우선 이름
- 7-((3-Hydroxy-2-phenylpropanoyl)oxy)-9,9-dimethyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate
- IUPAC
- 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonate;[(1R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
이름 및 동의어
52692-73-6DTXSID909671337-((3-Hydroxy-2-phenylpropanoyl)oxy)-9,9-dimethyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate7-[(3-Hydroxy-2-phenylpropanoyl)oxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonateRefChem:1074296DTXCID901394738Theophyllinyl-7 propane-3 sulfonate de N-methylhyoscine [French]Theophyllinyl-7 propane-3 sulfonate de N-methylhyoscine3-Oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane, 9,9-dimethyl-3-(3-hydroxy-1-oxo-2-phenylpropxy)-, (7(S)-(1-alpha,2-beta,4-beta,5-alpha,7-beta)-, salt with 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-propanesulfonate, hydrate (1:1:3)(1R,5S)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate
데이터베이스 식별자
- CAS
52692-73-6- PubChem CID
- 3040623
물성
구조 계산 물성
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 957
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