1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 103557
• 分子式: C9H12N2O5S
• 平均质量: 260.26698
• 单一同位素质量: 260.04669249
• SMILES: OCC1OC(C(O)C1O)n1ccc(=S)[nH]c1=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(=S)[nH]c1=O
• InChI: InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)
• InChIKey: ZLOIGESWDJYCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-3H-pyrimidin-2-one
• 别名: 4-THIOURIDINE

登记号

• CAS号: 13957-31-8
• EC号: 237-735-3
• PubChem SID: 162090718
• PubChem CID: 3954028

理论计算性质

• Acid pKa: 7.8987784
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5270833
• LogD (pH = 7.4): -1.6434305
• Log P: -1.5253725
• 摩尔折射率: 60.5565 cm^3
• 极化性: 24.094425 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C

产品相关信息

• 纯度: ~98%

详细说明

MP Biomedicals - 02152134

Light yellow crystals
Purity: ~98%

MP Biomedicals - 05205501

MP Biomedicals Rare Chemical collection