potassium hydrate (Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate

• ChemBase ID: 186494
• Molecular Formular: C10H18KNO10S2
• Molecular Mass: 415.47892
• Monoisotopic Mass: 415.00091946
• SMILES: S(=O)(=O)(O/N=C(\S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC=C)[O-].[K+].O
• Canonical SMILES: C=CC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.O.[K+]
• InChI: InChI=1S/C10H17NO9S2.K.H2O/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1/b11-6-;;/t5-,7-,8+,9-,10+;;/m1../s1
• InChIKey: IUBVMJHASFBYGW-YEIBXKIESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium hydrate (Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate
• IUPAC Traditional name: potassium hydrate (Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate

Database IDs

• PubChem SID: 164242404
• PubChem CID: 23670774

CALCULATED PROPERTIES

• Acid pKa: -3.6183476
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.8938658
• LogD (pH = 7.4): -3.893876
• Log P: -3.2342296
• Molar Refractivity: 73.5754 cm^3
• Polarizability: 30.810299 Å^3
• Polar Surface Area: 168.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+, H2O
• Classification: Rare Derivatives of Natural Compounds