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

• ChemBase编号: 3427
• 分子式: C9H11IN2O5
• 平均质量: 354.09851
• 单一同位素质量: 353.97126946
• SMILES: OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7-/m0/s1
• InChIKey: XQFRJNBWHJMXHO-XVMARJQXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: @5-iododeoxyuridine
• 别名: 5-Iododeoxyuridine; 5-IODODESOXYURIDINE

登记号

• CAS号: 54-42-2
• PubChem SID: 160966866
• PubChem CID: 512326

理论计算性质

JChem

• Acid pKa: 8.056083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5301102
• LogD (pH = 7.4): -0.6144564
• Log P: -0.5289186
• 摩尔折射率: 64.4039 cm^3
• 极化性: 25.542524 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.7
• LOG S: -1.18
• 溶解度: 2.34e+01 g/l

详细说明

MP Biomedicals - 05210155

MP Biomedicals Rare Chemical collection

DrugBank - DB03778

Drug information: experimental