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

• ChemBase ID: 81237
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 2-thio-6-azathymine
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 7.307235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.018770382
• LogD (pH = 7.4): -0.30233443
• Log P: 0.025197502
• Molar Refractivity: 36.5025 cm^3
• Polarizability: 13.916326 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221 °C(lit.); 218-221°C
• Partition Coefficient: 1.263

Safety Information

• Storage Condition: 0°C
• RTECS: XZ2853000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 98%; 99%
• Grade: matrix substance for MALDI-MS
• Cation Traces: 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
• Analyte suitability: glycans; non-covalent complexes; oligonucleotides; peptides; proteins
• abs.: extinction/337 nm >1800
• Empirical Formula (Hill Notation): C4H5N3OS

DETAILS

MP Biomedicals - 05202057

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275514

Packaging
5 g in glass bottle

Sigma Aldrich - 82393

Application
Used in MALDI analysis of acidic glycans in negative ion mode.1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry