(1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 182396
• Molecular Formular: C18H19ClN2O8
• Molecular Mass: 426.80506
• Monoisotopic Mass: 426.08299326
• SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cnccc1)O)O)OC(=O)c1cnccc1.Cl
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)O)O.Cl
• InChI: InChI=1S/C18H18N2O8.ClH/c21-11-13(23)16(28-18(26)10-4-2-6-20-8-10)14(24)12(22)15(11)27-17(25)9-3-1-5-19-7-9;/h1-8,11-16,21-24H;1H/t11-,12-,13-,14+,15+,16+;/m0./s1
• InChIKey: HDPDHOAOVIZTTL-FWGWNDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: (1S,2S,3R,4S,5S,6S)-2,3,5,6-tetrahydroxy-4-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate hydrochloride

Database IDs

• PubChem SID: 164238306
• PubChem CID: 52993244

CALCULATED PROPERTIES

• Acid pKa: 12.4254875
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.2310122
• LogD (pH = 7.4): -1.2268126
• Log P: -1.2267548
• Molar Refractivity: 91.1052 cm^3
• Polarizability: 36.30297 Å^3
• Polar Surface Area: 159.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds