Ethenodeoxycytidine

HCID 107769CAS 68498-26-0

基本情報

標準SMILES: O=c1n([C@H]2C[C@H](O)[C@@H](CO)O2)ccc2nccn12
InChIKey: UFLBVEMEAYZXKY-QXFUBDJGSA-N
分子式: C11H13N3O4
平均分子量: 251.24 g/mol
単同位体質量: 251.0906059

名称と識別子

優先名称: Ethenodeoxycytidine
IUPAC: 6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
英語名: 3,N(4)-ethenodeoxycytidine
分子式: C11H13N3O4
分子量: 251.24

名称と別名

68498-26-03,N(4)-Ethenodeoxycytidine3,N(4)-Etheno-2'-deoxycytidineImidazo(1,2-c)pyrimidin-5(6H)-one, 6-(2-deoxy-beta-D-erythro-pentofuranosyl)-Imidazo[1,2-c]pyrimidin-5(6H)-one, 6-(2-deoxy-beta-D-erythro-pentofuranosyl)-RefChem:921218EthenodeoxycytidineN4-Etheno 2'-deoxycytidine6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one3,n4-etheno-2'-deoxycytidine6-(2-Deoxy-beta-D-erythro-pentofuranosyl)imidazo(1,2-c)pyrimidin-5(6H)-one6-((2R,4S,5R)-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)IMIDAZO[1,2-C]PYRIMIDIN-5(6H)-ONE

名称をさらに表示

3,N4-Etheno-2’-deoxycytidine3,N(4)-Etheno-2’-deoxycytidine, DNA adduct edCImidazo[1,2-c]pyrimidin-5(6H)-one, 6-(2-deoxy-β-D-erythro-pentofuranosyl)-

3,n4-ethenodeoxycytidineetheno-dC6-(2-deoxy-beta-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one3,N4-Etheno-dC; 3,N4-Ethenodeoxycytidine; Ethenodeoxycytidine; 6-(2-Deoxy-ss-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one;3,N4 -ethenodeoxycytidineN4-Etheno2'-deoxycytidineSCHEMBL30492226DTXSID00988152

データベース識別子

CAS: 68498-26-0
PubChem CID: 107769
DTXSID: DTXSID00988152
Nikkaji: J477.492B

物性

構造計算による物性

XLogP: -0.5
極性表面積: 87.8 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 375

物理化学的性質

融点: 135 · 135-136°C
沸点: 608.793 · 608.793±65.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.688 · 1.688±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: Refrigerator
溶解性: DMSO（微量）、メタノール（微量）、水（微量）
酸解離定数(Pka): 13.752 · 13.752±0.60(predicted)
外見: 個体
色: ホワイトからオフホワイト

化学と産業

応用分野

使用3,N4-Etheno-2’-deoxycytidine is a biomarkers for assessing oxidative stress. Formed in human white blood cells.

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