6-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 183339
• Molecular Formular: C8H11N3O6S
• Molecular Mass: 277.25444
• Monoisotopic Mass: 277.03685609
• SMILES: c1(c(=O)[nH]c(=O)[nH]n1)S[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)Sc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C8H11N3O6S/c12-2-1-17-7(4(14)3(2)13)18-6-5(15)9-8(16)11-10-6/h2-4,7,12-14H,1H2,(H2,9,11,15,16)/t2-,3-,4-,7+/m1/s1
• InChIKey: ZFFWXRUJXNIWHI-GTBMBKLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}-2,4-dihydro-1,2,4-triazine-3,5-dione

Database IDs

• PubChem SID: 164239249
• PubChem CID: 7067986

CALCULATED PROPERTIES

• Acid pKa: 7.551526
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.2369823
• LogD (pH = 7.4): -2.4548526
• Log P: -2.2332735
• Molar Refractivity: 57.9659 cm^3
• Polarizability: 23.214022 Å^3
• Polar Surface Area: 140.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds