N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide

• ChemBase ID: 192390
• Molecular Formular: C13H18N4O7
• Molecular Mass: 342.30462
• Monoisotopic Mass: 342.11754894
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)NNC(=O)c1ccncc1
• Canonical SMILES: OC[C@H]1O[C@@H](NC(=O)NNC(=O)c2ccncc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18N4O7/c18-5-7-8(19)9(20)10(21)12(24-7)15-13(23)17-16-11(22)6-1-3-14-4-2-6/h1-4,7-10,12,18-21H,5H2,(H,16,22)(H2,15,17,23)/t7-,8+,9+,10-,12-/m1/s1
• InChIKey: KPGYIOMDVKQYDK-KZFLBEFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide
• IUPAC Traditional name: N-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}amino)pyridine-4-carboxamide

Database IDs

• PubChem SID: 164248300
• PubChem CID: 16397835

CALCULATED PROPERTIES

• Acid pKa: 9.302437
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -3.509008
• LogD (pH = 7.4): -3.5118754
• Log P: -3.5070672
• Molar Refractivity: 77.0809 cm^3
• Polarizability: 30.292013 Å^3
• Polar Surface Area: 173.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds