1-(6-AMINO-9-Β-D-RIBOFURANOSYL-9H-PURIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

HCID 9865974

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 313348-16-2
標準SMILES: CCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZPVLTIXYQGANFL-IDTAVKCVSA-N
分子式: C16H19N7O6
平均分子量: 405.37 g/mol
単同位体質量: 405.13968133

名称と識別子

優先名称: Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate
IUPAC: ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
現地名: 1-(6-AMINO-9-Β-D-RIBOFURANOSYL-9H-PURIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
英語名: CVT 3127
分子式: C16H19N7O6
分子量: 405.37

名称と別名

313348-16-2Ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylateCVT 3127CHEMBL101218Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic AcidEthyl EsterCVT 3127; Regadenoson ImpurityZPVLTIXYQGANFL-IDTAVKCVSA-Nethyl 1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-1H-pyrazole-4-carboxylateSCHEMBL271602DTXSID60432085Ethyl 1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate

名称をさらに表示

1-(6-AMINO-9-Β-D-RIBOFURANOSYL-9H-PURIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTERREGADENOSON int-1Regandson IntermediateAdenosine impurities3 （Regardson impurity 4）Ethyl 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylate1-(6-AMino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-, ethyl ester

BDBM50119142AC-367032-[4-(Ethoxycarbonyl)-1H-pyrazol-1-yl]adenosine1-[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 ethyl esterethyl1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate

データベース識別子

CAS: 313348-16-2
PubChem CID: 9865974
DTXSID: DTXSID60432085
ChEMBL: CHEMBL101218
EC Number: 806-478-4
Nikkaji: J1.806.391C

物性

構造計算による物性

XLogP: -0.5
極性表面積: 184 Å²
水素結合供与体数: 4
水素結合受容体数: 11
回転可能結合数: 6
重原子数: 29
形式電荷: 0
複雑度: 602

物理化学的性質

沸点: 823.5 · 823.5±75.0 °C(Predicted)
比重(密度): 1.89 · 1.89±0.1 g/cm3(Predicted)
溶解性: ジメチルホルムアミド
外見: 粉
酸解離定数(Pka): 13.07 · 13.07±0.70(Predicted)
色: 黄色

化学的性質

化学的特性Yellow Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.