(2R,3R,5R)-5-[1-(2-hydroxyethyl)-6-imino-6,9-dihydro-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

• ChemBase编号: 170541
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: n1(cnc2c(c1=N)ncn2[C@H]1C[C@H]([C@H](O1)CO)O)CCO
• Canonical SMILES: OCCn1cnc2c(c1=N)ncn2[C@@H]1O[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C12H17N5O4/c13-11-10-12(15-5-16(11)1-2-18)17(6-14-10)9-3-7(20)8(4-19)21-9/h5-9,13,18-20H,1-4H2/t7-,8-,9-/m1/s1
• InChIKey: CFZWOQIYPJCTQP-IWSPIJDZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,5R)-5-[1-(2-hydroxyethyl)-6-imino-6,9-dihydro-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• IUPAC传统名: (2R,3R,5R)-5-[1-(2-hydroxyethyl)-6-iminopurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• 别名: 2'-Deoxy-1-(2-hydroxyethyl)adenosine; 1-Hydroxyethyl-2'-deoxyadenosine

登记号

• CAS号: 142997-59-9
• PubChem SID: 164226451
• PubChem CID: 71749023

理论计算性质

• 极化性: 27.558716 Å^3
• 极化表面积: 127.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.877633
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.8861903
• LogD (pH = 7.4): -1.8823142
• Log P: -1.8822644
• 摩尔折射率: 83.8801 cm^3

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Low Melting Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H941990

A DNA adduct in relation to in vitro reaction of ethylene oxide with DNA.

参考文献

• Li, F., et al.: Chemico-Biological Interactions , 83, 35 (1992)