6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase编号: 81237
• 分子式: C4H5N3OS
• 平均质量: 143.167
• 单一同位素质量: 143.0153328
• SMILES: [nH]1c(=O)c(n[nH]c1=S)C
• Canonical SMILES: Cc1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
• InChIKey: NKOPQOSBROLOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC传统名: 2-thio-6-azathymine
• 别名: 2-硫代-6-氮胸腺嘧啶; 3,4-二氢-6-甲基-3-巯基-1,2,4-三嗪-5(2H)-酮; 6-氮杂-2-硫代胸腺嘧啶; 6-AZATHIOTHYMINE; 6-Aza-2-thiothymine; 6-Methyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one; 6-Methyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one; 2-Thio-6-azathymine; 3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one; 6-AZA-2-THIOTHYMINE

登记号

• CAS号: 615-76-9
• EC号: 210-445-4
• MDL号: MFCD00006458
• Beilstein号: 4861
• PubChem SID: 162068356; 24887968; 24856651
• PubChem CID: 1263666

理论计算性质

• Acid pKa: 7.307235
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.018770382
• LogD (pH = 7.4): -0.30233443
• Log P: 0.025197502
• 摩尔折射率: 36.5025 cm^3
• 极化性: 13.916326 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 218-221 °C(lit.); 218-221°C
• 分配系数: 1.263

安全信息

• 保存条件: 0°C
• RTECS编号: XZ2853000
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (HPLC); 95+%; 98%; 99%
• 级别: matrix substance for MALDI-MS
• 痕量阳离子: Ba: ≤5 mg/kg; Ca: ≤5 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; K: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤300 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 适用分析物: glycans; non-covalent complexes; oligonucleotides; peptides; proteins
• abs.: extinction/337 nm >1800
• Empirical Formula (Hill Notation): C4H5N3OS

详细说明

MP Biomedicals - 05202057

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275514

包装
5 g in glass bottle

Sigma Aldrich - 82393

Application
用于负离子模式酸性葡聚糖的 MALDI(基质辅助激光解析电离化)分析。1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry