2-amino-6,9-dihydro(4,5-13C2,7-15N)-1H-purin-6-one

• ChemBase编号: 169800
• 分子式: C5H5N5O
• 平均质量: 154.10481857
• 单一同位素质量: 154.05315437
• SMILES: [nH]1[13c]2[13c]([15n]c1)c(=O)[nH]c(n2)N
• Canonical SMILES: Nc1[nH]c(=O)[13c]2[13c](n1)[nH]c[15n]2
• InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/i2+1,3+1,7+1
• InChIKey: UYTPUPDQBNUYGX-QZTPXDJLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6,9-dihydro(4,5-^1^3C₂,7-^1^5N)-1H-purin-6-one
• IUPAC传统名: 2-amino-1,9-dihydro(4,5-^1^3C₂,7-^1^5N)purin-6-one
• 别名: 2-Amino-1,9-dihydro-6H-purin-6-one-4,5-13C2, 7-15N; 2-Amino-6-hydroxy-1H-purine-4,5-13C2, 7-15N; 2-Amino-6-hydroxypurine-4,5-13C2, 7-15N; 2-Aminohypoxanthine-4,5-13C2, 7-15N; 9H-Guanine-4,5-13C2, 7-15N; Guanine-4,5-13C2,7-15N

登记号

• PubChem SID: 162263932
• PubChem CID: 71317169

理论计算性质

• Acid pKa: 9.3818245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1465186
• LogD (pH = 7.4): -1.1503007
• Log P: -1.146267
• 摩尔折射率: 38.0248 cm^3
• 极化性: 13.099217 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Sodium Hydroxide; DMSO
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - G836003

Labelled Guanine (G836000). Guanine is on one of the five nucleobases incorporated into biological nucleic acids. Guanine, along with adenine and cytosine, is present in both DNA and RNA, whereas thymine is usually seen only in DNA, and uracil only in RNA

参考文献

• Geslain, R., et al.: J. Biol. Chem., 284, 27760 (2009)
• Manini, P., et al.: Toxicol. Lett., 190, 41 (2009)
• Gong, B., et al.: Biochem., 48, 11961 (2009)
• Sugimoto, M., et al.: J. Agric. Food Chem., 58, 374 (2009)