9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

• ChemBase编号: 119592
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n1(c2c(nc1)c(ncn2)O)[C@@H]1O[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2O
• InChI: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
• InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
• IUPAC传统名: 2',3' dideoxyinosine; 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
• 别名: Didanosine; 9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol; 2',3'-Dideoxy-1,9-dihydro-9-beta- D -ribofuranosyl-6 H -purin-6-one; 2',3'-Dideoxyinosine; Videx; Didanosine

登记号

• CAS号: 69655-05-6
• MDL号: MFCD00077728
• PubChem SID: 162107686
• PubChem CID: 50599

理论计算性质

• Acid pKa: 11.677703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.043686293
• LogD (pH = 7.4): 0.043664996
• Log P: 0.04368759
• 摩尔折射率: 58.1715 cm^3
• 极化性: 22.693178 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Cell proliferation inhibitor; Reverse Transcriptase inhibitor

产品相关信息

• 纯度: 98%
• 应用领域: Antiviral agent; Nucleoside transporter substrate.; Potentially of use against HIV infection and used in combination with other antiretroviral drug therapy as part of highly active

参考文献

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