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

• ChemBase编号: 155012
• 分子式: C15H21N5O5
• 平均质量: 351.35774
• 单一同位素质量: 351.1542688
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N[C@H]1CCC[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1CCC[C@@H]1O
• InChI: InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
• InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-{[(1S,2S)-2-hydroxycyclopentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-(6-{[(1S,2S)-2-hydroxycyclopentyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: N-[(1S, trans)-2-Hydroxycyclopentyl]adenosine; GR 79236X

登记号

• CAS号: 124555-18-6
• MDL号: MFCD00884605
• PubChem SID: 162249150
• PubChem CID: 9884817

理论计算性质

• Acid pKa: 12.450496
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.5933163
• LogD (pH = 7.4): -1.5106308
• Log P: -1.5094615
• 摩尔折射率: 86.4637 cm^3
• 极化性: 33.62569 Å^3
• 极化表面积: 145.78 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: H2O: soluble12 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C15H21O5N5

详细说明

Sigma Aldrich - G5794

Biochem/physiol Actions
A1 adenosine receptor agonist
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline