2-amino-8-bromo-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(2-13C,1-15N)-1H-purin-6-one

• ChemBase编号: 162814
• 分子式: C10H12BrN5O4
• 平均质量: 349.11685263
• 单一同位素质量: 348.00469051
• SMILES: [15nH]1[13c](nc2c(c1=O)nc(n2[C@H]1C[C@H]([C@H](O1)CO)O)Br)[15NH2]
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1c(Br)nc2c1n[13c]([15NH2])[15nH]c2=O
• InChI: InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4-,5-/m1/s1/i10+1,12+1,15+1
• InChIKey: MKDXZFVCXWXGBQ-LDAATGHJSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-bromo-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(2-^1^3C,1-^1^5N)-1H-purin-6-one
• IUPAC传统名: 2-amino-8-bromo-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](2-^1^3C,1-^1^5N)-1H-purin-6-one
• 别名: 8-Bromo-2'-deoxy-guanosine-13C,15N2; 8-Bromo-2'-deoxyguanosine-13C,15N2; NSC 105830-13C,15N2; 8-Benzyloxy-2'-deoxyguanosine-13C,15N2

登记号

• PubChem SID: 162256949
• PubChem CID: 71314234

理论计算性质

• Acid pKa: 10.116888
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.74154204
• LogD (pH = 7.4): -0.7422499
• Log P: -0.741513
• 摩尔折射率: 70.7352 cm^3
• 极化性: 26.78036 Å^3
• 极化表面积: 134.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid