기본 정보
- CAS
765299-55-6- 표준 SMILES
CNC(=O)c1cnn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1- InChIKey
NLHSUOFVYXIUGC-ORXWAGORSA-N- 분자식
- C16H20N8O5
- 평균 분자량
- 404.38 g/mol
- 단동위원소 질량
- 404.15566577
이름 및 식별자
- 우선 이름
- 1-(9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-(methylamino)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide
- IUPAC
- 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-N-methylpyrazole-4-carboxamide
- 영어명
- Adenosine, N-methyl-2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]-
- 분자식
- C16H20N8O5
- 분자량
- 404.38
이름 및 동의어
765299-55-61-(9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-(methylamino)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamideRegadenoson Impurity 16CHEMBL234790N-Methyl-2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]adenosineN6-Methyl regadenoson7LKN74QS7Z1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-N-methylpyrazole-4-carboxamideDTXSID004320841-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamideAdenosine, N-methyl-2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]-BDBM50196567
이름 더 보기
Regardsone impurity 2Regadenoson Impurity 35ADENOSINE, N-METHYL-2-[4-[(METHYLAMINO)CARBONYL]-...ethyl 1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-hydrazinyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylate
N-Methyl-2-[4-(methylcarbamoyl)-1H-pyrazol-1-yl]adenosine1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(methylamino)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide
데이터베이스 식별자
- CAS
765299-55-6- PubChem CID
- 9865923
- DTXSID
DTXSID00432084- ChEMBL
CHEMBL234790- UNII
- 7LKN74QS7Z
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 172 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 602
물리화학적 성질
- 밀도
- 1.84 · 1.84±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.08 · 13.08±0.70(Predicted)
화학 및 산업
응용 분야
용도N-Methyl-2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]adenosine is a high affinity adenosine A1 receptor agonists
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