2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 131810
• Molecular Formular: C8H11N3O5S
• Molecular Mass: 261.25504
• Monoisotopic Mass: 261.04194147
• SMILES: c1c(=O)[nH]c(=S)n(n1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc(=O)[nH]c1=S
• InChI: InChI=1S/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5-,6-,7-/m1/s1
• InChIKey: TVCBDTCUOVDLNZ-SHUUEZRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-4H-1,2,4-triazin-5-one
• Synonyms: 6-Aza-2-thiouridine; 2-Thio-6-azauridine; 6-氮杂-2-硫代尿苷; 2-硫代-6-氮杂尿苷

Database IDs

• CAS Number: 27089-56-1
• EC Number: 248-218-7
• MDL Number: MFCD00006473
• PubChem SID: 24900124; 162226087
• PubChem CID: 2802520

CALCULATED PROPERTIES

• Acid pKa: 7.400866
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5074964
• LogD (pH = 7.4): -1.7978197
• Log P: -1.502136
• Molar Refractivity: 58.6091 cm^3
• Polarizability: 23.30011 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to light yellow
• Melting Point: 201-203 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H11N3O5S