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

• ChemBase ID: 338661
• Molecular Formular: C14H15N5O4S2
• Molecular Mass: 381.43
• Monoisotopic Mass: 381.05654599
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3oc(Sc4n(cnn4)C)cc3)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H15N5O4S2/c1-18-8-16-17-14(18)24-12-3-2-11(23-12)13-15-4-5-19(13)9-6-25(21,22)7-10(9)20/h2-5,8-10,20H,6-7H2,1H3/t9-,10-/m1/s1
• InChIKey: POYBUYIDJOXCTP-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-(2-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1H-imidazol-1-yl)tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7165723
• LogD (pH = 7.4): -0.64077395
• Log P: -0.63969743
• Molar Refractivity: 102.1149 cm^3
• Polarizability: 36.2208 Å^3
• Polar Surface Area: 116.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.07
• LOG S: -2.38
• Polar Surface Area: 116.04 Å^2
• Rotatable Bonds: 4