(2R,3R,4S,5R)-2-(6-{[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 131281
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N[C@H]1C[C@H]2CC[C@@H]1C2
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10-,11+,13+,14+,17+/m0/s1
• InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-{[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-{6-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-ylamino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: (2S)-N6-[2-endo-Norbornyl]adenosine; PD 126,280; (S)-ENBA

登记号

• MDL号: MFCD00069271
• PubChem SID: 162225559; 24278429
• PubChem CID: 5311431

理论计算性质

• Acid pKa: 12.453983
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.33264688
• LogD (pH = 7.4): -0.24749959
• Log P: -0.2462919
• 摩尔折射率: 92.3202 cm^3
• 极化性: 35.8946 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble3 mg/mL; ethanol, DMSO: soluble; H2O: insoluble0.01 mg/mL

安全信息

• 德国WGK号: 3

药理学性质

• 相关基因信息: human ... ADORA1(134)

详细说明

Sigma Aldrich - E111

Biochem/physiol Actions
Selective A1 adenosine receptor agonist.