(2R,3R,5R)-5-[2-amino-6-(benzyloxy)-9H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

• ChemBase编号: 161481
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1c(nc2c(c1OCc1ccccc1)ncn2[C@H]1C[C@H]([C@H](O1)CO)O)N
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c1nc(N)nc2OCc1ccccc1
• InChI: InChI=1S/C17H19N5O4/c18-17-20-15-14(16(21-17)25-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)26-13/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21)/t11-,12-,13-/m1/s1
• InChIKey: MTEDBOAIQUHDQD-JHJVBQTASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,5R)-5-[2-amino-6-(benzyloxy)-9H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• IUPAC传统名: (2R,3R,5R)-5-[2-amino-6-(benzyloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• 别名: 2'-Deoxy-6-O-(phenylmethyl)guanosine; O6-Benzyl-2'-deoxyguanosine

登记号

• CAS号: 129732-90-7
• PubChem SID: 162255616
• PubChem CID: 71313802

理论计算性质

• Acid pKa: 13.88469
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0552535
• LogD (pH = 7.4): 1.0552619
• Log P: 1.0552621
• 摩尔折射率: 92.7067 cm^3
• 极化性: 35.919468 Å^3
• 极化表面积: 128.54 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: Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B234700

Protected Deoxyguanosine.

参考文献

• Kokkinakis, D., et al.: Clin. Cancer Res., 9, 3801 (2003)
• Coulter, R., et al.: Chem. Res. Toxicol., 20, 1966 (2003)