Regadenoson Impurity 2

HCID 9887467

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

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6건

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