9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 72787
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: [C@H]1(CC[C@@H](O1)n1c2c(nc1)c(=O)[nH]cn2)CO
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O
• 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]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2'3'-dideoxyinosine; @2'3'-dideoxyinosine
• 别名: 地丹诺辛; ddIno; 2′,3′-Dideoxyinosine; 2',3'-Dideoxy-inosine; Didanosine; 2',3'-Dideoxyinosine; 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one; 2'; 3'-dideoxyinosine; DDI; NSC 612049; Didanosine

登记号

• CAS号: 69655-05-6
• MDL号: MFCD00077728
• Beilstein号: 3619529
• PubChem SID: 162037708
• PubChem CID: 50599

理论计算性质

• Acid pKa: 8.934663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86939377
• LogD (pH = 7.4): -0.88030183
• Log P: -0.8692472
• 摩尔折射率: 59.0272 cm^3
• 极化性: 21.754555 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 172-174°C; 193-195 °C
• 比旋光度: [α]20/D -27°, c = 1 in H2O
• 疏水性(logP): -1.924

安全信息

• 保存条件: -20°C; -20°C Freezer
• RTECS编号: NM7460700
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC); 95%; 98%
• 成盐信息: Free Base
• 杂质: ≤1% water
• Empirical Formula (Hill Notation): C10H12N4O3

详细说明

Selleck Chemicals - S1702

Research Area: Infection
Biological Activity:
Didanosine(Videx, Videx EC) is a reverse transcriptase inhibitor with an IC50 of 0.49 μM. It is effective against HIV and used in combination with other antiretroviral drug therapy as part of highly active antiretroviral therapy (HAART). [1]

Sigma Aldrich - 362646

包装
100 mg in glass bottle

Sigma Aldrich - 36777

Other Notes
实验用抗逆转录病毒剂1,2,3

Toronto Research Chemicals - D440950

Used as an antiviral.

参考文献

• http://en.wikipedia.org/wiki/Didanosine
• Dahlberg, J.E., et al.: Proc. Nat. Acad. Sci. U.S.A., 83, 1911 (1986)