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

• ChemBase编号: 3451
• 分子式: C13H13BrN2O5S
• 平均质量: 389.22172
• 单一同位素质量: 387.97285453
• SMILES: OC[C@H]1O[C@@H](n2cc(c(=O)[nH]c2=O)c2ccc(s2)Br)C[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
• InChIKey: IGUZFFOBAZCVRK-VAOFZXAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 5-Bromothienyldeoxyuridine

登记号

• PubChem SID: 160966890; 46507054
• PubChem CID: 446725

理论计算性质

JChem

• Acid pKa: 9.290805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0010442
• LogD (pH = 7.4): 0.99562854
• Log P: 1.0011137
• 摩尔折射率: 79.1796 cm^3
• 极化性: 31.52343 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

ALOGPS 2.1

• Log P: 0.68
• LOG S: -3.44
• 溶解度: 1.40e-01 g/l

详细说明

DrugBank - DB03804

Drug information: experimental