기본 정보
- CAS
1402150-32-6- 표준 SMILES
CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)n1- InChIKey
FWGBZSJJCDADJP-YKDSUIRESA-N- 분자식
- C14H23ClN4O4S
- 평균 분자량
- 378.9 g/mol
이름 및 식별자
- 우선 이름
- (1S,2S,3R,5S)-3-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
- IUPAC
- (1S,2S,3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
- 영어명
- (1S,2S,3R,5S)-3-(5-Amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
- 분자식
- C14H23ClN4O4S
- 분자량
- 378.87
이름 및 동의어
1402150-32-6(1S,2S,3R,5S)-3-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diolTicagrelor Impurity J(1S,2S,3R,5S)-3-(5-amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol(1S,2S,3R,5S)-3-(5-Amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-5-(2-hydroxyethoxy)cyclopentane(1S,2S,3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol1,2-Cyclopentanediol, 3-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-FWGBZSJJCDADJP-YKDSUIRESA-NL6PE88Y2Z9SCHEMBL15048925CS-0010427E80859
이름 더 보기
F600693(1S,2S,3R,5S)-3-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)-amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol(1S,2S,3R,5S)-3-(5-Amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol; (1S,2S,3R,5S)-3-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol; (1S,2S,3S,5R)-3-(2-Hydroxyethoxy)-5-[[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino]cyclopentane-1,2-diol(1S,2S,3R,5S)-3-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol(1S,2S,3S,5R)-3-(2-Hydroxyethoxy)-5-[[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino]cyclopentane-1,2-diolTicagrelor Acetonide/(1S,2S,3S,5R)-3-(2-Hydroxyethoxy)-5-[[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino]cyclopentane-1,2-diolTicagrelor impurity 1/Ticagrelor Acetonide/(1S,2S,3S,5R)-3-(2-Hydroxyethoxy)-5-[[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 159 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 387
물리화학적 성질
- 끓는 점
- 615.2 · 615.2±55.0 °C(Predicted)
- 밀도
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.66 · 13.66±0.70(Predicted)
- InChI
- InChI=1S/C14H23ClN4O4S/c1-2-5-24-14-18-12(15)9(16)13(19-14)17-7-6-8(23-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6,16H2,1H3,(H,17,18,19)/t7-,8+,10+,11-/m1/s1
- InChIKey
- FWGBZSJJCDADJP-YKDSUIRESA-N
- SMILES
- [C@@H]1(O)[C@@H](OCCO)C[C@@H](NC2C(N)=C(Cl)N=C(SCCC)N=2)[C@@H]1O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
공급사21 곳
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