(3S,4S)-3-hydroxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 500956
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3c(nc[nH]3)C)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C11H14N4O3S/c1-7-10(14-6-13-7)11-12-2-3-15(11)8-4-19(17,18)5-9(8)16/h2-3,6,8-9,16H,4-5H2,1H3,(H,13,14)/t8-,9-/m1/s1
• InChIKey: SHURPXGSZWCZCS-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.162382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.387055
• LogD (pH = 7.4): -1.8873779
• Log P: -1.8740877
• Molar Refractivity: 77.6694 cm^3
• Polarizability: 27.494379 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.18
• LOG S: -1.56
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2