5-[(Z)-2-bromoethenyl]-1-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 133654
• 分子式: C11H13BrN2O5
• 平均质量: 333.13532
• 单一同位素质量: 332.00078353
• SMILES: c1c(c(=O)[nH]c(=O)n1[C@H]1C[C@@H](C(O1)CO)O)/C=C\Br
• Canonical SMILES: Br/C=C\c1cn([C@H]2C[C@@H](C(O2)CO)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1-/t7-,8?,9+/m0/s1
• InChIKey: ODZBBRURCPAEIQ-LVHJSNLWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(Z)-2-bromoethenyl]-1-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(Z)-2-bromoethenyl]-1-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: BVdU; (E)-5-(2-Bromovinyl)-2′-deoxyuridine

登记号

• CAS号: 69304-47-8
• MDL号: MFCD00058585
• PubChem SID: 24278280; 162227931
• PubChem CID: 16219063

理论计算性质

• Acid pKa: 9.341513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49662927
• LogD (pH = 7.4): -0.5014516
• Log P: -0.49656743
• 摩尔折射率: 67.6767 cm^3
• 极化性: 26.512186 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: YU7355000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HV1S(3365)

详细说明

Sigma Aldrich - B9647

Biochem/physiol Actions
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