기본 정보
- CAS
2920037-87-0- 표준 SMILES
C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1- InChIKey
QSAALLKTEBWYGD-QABJBTHJSA-N- 분자식
- C41H46N6O9Si
- 평균 분자량
- 794.9 g/mol
- 단동위원소 질량
- 794.3095536
이름 및 식별자
- 우선 이름
- (S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate
- IUPAC
- (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
이름 및 동의어
2920037-87-0(S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate29S5DZD98EAS-90755G70449Ruxolitinib Impurity 26 (+)-Dibenzoyltartaric Acid SaltRuxolitinib Impurity 218 (+)-Dibenzoyltartaric Acid Salt(betaS)-beta-Cyclopentyl-4-[7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-1-propanenitrile (+)-dibenzoyltartaric acidbeta-Cyclopentyl-4-[7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-1-propanenitrile (+)-dibenzoyltartaric acid, (betaS)-Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-, compd. with (betaS)-beta-cyclopentyl-4-[7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-1-propanenitrile (1:1)
데이터베이스 식별자
- CAS
2920037-87-0- PubChem CID
- 168719783
- UNII
- 29S5DZD98E
물성
구조 계산 물성
- 극성 표면적
- 209 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,110
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