2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-{[4-(2H5)phenylphenyl]amino}-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 165971
• 分子式: C22H22N6O4
• 平均质量: 434.44788
• 单一同位素质量: 434.17025321
• SMILES: C1C([C@H](O[C@H]1n1c2c(nc1Nc1ccc(cc1)c1ccccc1)c(=O)[nH]c(n2)N)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1c(Nc2ccc(cc2)c2ccccc2)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C22H22N6O4/c23-21-26-19-18(20(31)27-21)25-22(28(19)17-10-15(30)16(11-29)32-17)24-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-17,29-30H,10-11H2,(H,24,25)(H3,23,26,27,31)/t15?,16-,17-/m1/s1
• InChIKey: JPQHAFBEGLGQRF-YJEKIOLLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-{[4-(^2H₅)phenylphenyl]amino}-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-{[4-(^2H₅)phenylphenyl]amino}-1H-purin-6-one
• 别名: 8-([1,1'-Biphenyl]-4-ylamino)-2'-deoxy-guanosine-d5; DG-C8-ABP-d5; N-(2'-Deoxyguanosin-8-yl)-4-amino(biphenyl-2',3',4',5'-d5)

登记号

• PubChem SID: 162260104
• PubChem CID: 71315484

理论计算性质

• Acid pKa: 10.160952
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.9658014
• LogD (pH = 7.4): 1.9651544
• Log P: 1.965821
• 摩尔折射率: 116.2061 cm^3
• 极化性: 45.063023 Å^3
• 极化表面积: 147.02 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: DMSO
• 外观: Pale Brown Solid
• 熔点: >255°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - D239602

The deuterated DNA adduct of 4-Aminobiphenyl.

参考文献

• Beland, F.A., et al.: Chem. Res. Toxicol., 12, 68 (1999)