({[({[5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

• ChemBase编号: 133451
• 分子式: C9H14BrN2NaO14P3
• 平均质量: 570.027513
• 单一同位素质量: 568.87389431
• SMILES: c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)Br.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(Br)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C9H14BrN2O14P3.Na/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)
• InChIKey: PLQOGWBVMURSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium
• IUPAC传统名: ({[5-(5-bromo-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid sodium
• 别名: 5-BrdUTP; 5-Bromo-2′-deoxyuridine 5′-triphosphate sodium salt

登记号

• CAS号: 102212-99-7
• MDL号: MFCD00057405
• PubChem SID: 24891527; 162227728
• PubChem CID: 16218998

理论计算性质

• Acid pKa: 0.89528275
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -8.334284
• LogD (pH = 7.4): -9.154934
• Log P: -1.6562735
• 摩尔折射率: 91.2829 cm^3
• 极化性: 37.52471 Å^3
• 极化表面积: 238.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25-36/37/38
• 安全公开号: 22-26-36-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%

详细说明

Sigma Aldrich - B0631

Application
5-Bromo-2′-deoxyuridine 5′-triphosphate (5-BrdUTP) may be used as a labeling TdT substrate for terminal deoxynucleotidyl transferase (TdT) reactions or for DNA synthesis. BrdUTP is also used as an effective mutagenic agent. 5-BrdUTP labeling may be detected by immunological techniques or 5-BrdUTP may be derivitized by biotinylation or other methods for detection by fluorogenic or chromogenic methods.