9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(4,5-13C2,7-15N)-1H-purin-6-one

• ChemBase编号: 167223
• 分子式: C10H12N4O3
• 平均质量: 239.20599857
• 单一同位素质量: 239.09468483
• SMILES: C1C[C@H](O[C@H]1n1[13c]2[13c]([15n]c1)c(=O)[nH]cn2)CO
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)n1c[15n][13c]2[13c]1nc[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/i8+1,9+1,13+1
• InChIKey: BXZVVICBKDXVGW-XGXVVXCKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(4,5-^1^3C₂,7-^1^5N)-1H-purin-6-one
• IUPAC传统名: 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl](4,5-^1^3C₂,7-^1^5N)-1H-purin-6-one
• 别名: DDI-13C2,15N, Didanosine-13C2,15N; 2',3'-Dideoxyinosine-13C2,15N

登记号

• PubChem SID: 162261356
• PubChem CID: 71316020

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: Methanol; Water
• 外观: White Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D440952

Labelled Didanosine, which is used as an antiviral.

参考文献

• Dahlberg, J.E., et al.: Proc. Nat. Acad. Sci. U.S.A., 83, 1911 (1986)