Regadenoson Impurity 1

HCID 9864495CAS 313348-29-7

基本情報

標準SMILES: Nc1nc(-n2cc(C(=O)O)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
分子式: C14H15N7O6
平均分子量: 377.31 g/mol
単同位体質量: 377.1083812

名称と識別子

優先名称: Regadenoson Impurity 1
IUPAC: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
英語名: Regadenoson Impurity 1
分子式: C14H15N7O6
分子量: 377.31

名称と別名

313348-29-7Regadenoson Impurity 11-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1-(6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid1-(6-Amino-9-?-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidSCHEMBL271271NLDXPPQYALPBFB-WOUKDFQISA-NC14H15N7O6DTXSID201143936P84P8R975A

名称をさらに表示

1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidReganoxen Impurity ARegadenoson Carboxylic Acid impurityAdenosine impurities6（Regardson impurity 7）1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-Ethyl1- (6-amino-9- ((3R, 4S, 5R)-3,4dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylic acid2-(4-Carboxy-1H-pyrazol-1-yl)adenosine2-[4-(carboxy)-1H-pyrazol-1-yl]adenosine1-(6-Amino-9-I(2)-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazole-4-carboxylic acid

データベース識別子

CAS: 313348-29-7
PubChem CID: 9864495
DTXSID: DTXSID201143936
UNII: P84P8R975A

物性

構造計算による物性

XLogP: -1.2
極性表面積: 195 Å²
水素結合供与体数: 5
水素結合受容体数: 11
回転可能結合数: 4
重原子数: 27
形式電荷: 0
複雑度: 572

物理化学的性質

融点: 250 °C · >250°C
沸点: 934.2 · 934.2±75.0 °C(Predicted)
比重(密度): 2.16 · 2.16±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO (わずかに、超音波処理)
酸解離定数(Pka): 3.42 · 3.42±0.10(Predicted)
外見: 個体
色: ライト・ブラウン
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
SMILES: N1(C2=NC(N)=C3C(=N2)N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C=N3)C=C(C(O)=O)C=N1