기본 정보
- 표준 SMILES
CN(C)C(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1- InChIKey
HGPFIABPLAGCNQ-ORXWAGORSA-N- 분자식
- C16H20N8O5
- 평균 분자량
- 404.38 g/mol
이름 및 식별자
- 우선 이름
- Regadenoson Impurity 2
- IUPAC
- 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N,N-dimethylpyrazole-4-carboxamide
이름 및 동의어
Regadenoson Impurity 2313348-31-1CHEMBL4151182-[4-(Dimethylaminocarbonyl)-1H-pyrazole-1-yl]adenosine1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-N,N-dimethyl-1H-pyrazole-4-carboxamide1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N,N-dimethylpyrazole-4-carboxamideRegadenoson Impurity N9SCHEMBL270782HGPFIABPLAGCNQ-ORXWAGORSA-NBDBM50119167(1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazol-4-yl)-N,N-dimethylcarboxamide(1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2yl}pyrazol-4-yl)-N,N-dimethylcarboxamide
이름 더 보기
1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-yl]-1H-pyrazole-4-carboxylic acid dimethylamide
데이터베이스 식별자
- PubChem CID
- 9887467
- ChEMBL
CHEMBL415118- Nikkaji
- J1.806.400F
물성
구조 계산 물성
- XLogP
- -1.3
- 극성 표면적
- 178 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 614
관련 반응
6건
화합물 노트
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