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

• ChemBase编号: 153472
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: Cc1ccccc1CNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1C
• InChI: InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
• InChIKey: OOEMZCZWZXHBKW-SCFUHWHPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(2-methylphenyl)methyl]amino}-9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(2-methylphenyl)methyl]amino}purin-9-yl)oxolane-3,4-diol
• 别名: N-[(2-Methylphenyl)methyl]adenosine; Metrifudil

登记号

• MDL号: MFCD00798877
• PubChem SID: 162247611
• PubChem CID: 65710

理论计算性质

• Acid pKa: 12.453921
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.3634426
• LogD (pH = 7.4): 0.44744492
• Log P: 0.4486347
• 摩尔折射率: 98.3428 cm^3
• 极化性: 37.617466 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M NaOH: soluble0.9 mg/mL; DMSO: soluble6 mg/mL; ethanol: soluble1.4 mg/mL; H2O: soluble0.3 mg/mL

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... ADORA2A(135), ADORA2B(136)

产品相关信息

• Empirical Formula (Hill Notation): C18H21N5O4

详细说明

Sigma Aldrich - M225

Biochem/physiol Actions
Adenosine receptor agonist which displays some selectivity for the A2 receptor type.