1-[(E)-[(2-hydroxyphenyl)methylidene]amino]-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea

• ChemBase ID: 192731
• Molecular Formular: C13H17N3O6
• Molecular Mass: 311.29058
• Monoisotopic Mass: 311.11173528
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)NC(=O)N/N=C/c1c(O)cccc1
• Canonical SMILES: O=C(N[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)N/N=C/c1ccccc1O
• InChI: InChI=1S/C13H17N3O6/c17-8-4-2-1-3-7(8)5-14-16-13(21)15-12-11(20)10(19)9(18)6-22-12/h1-5,9-12,17-20H,6H2,(H2,15,16,21)/b14-5+/t9-,10+,11-,12-/m1/s1
• InChIKey: GZPVNZQHGWGCOC-AWDGYOPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-[(2-hydroxyphenyl)methylidene]amino]-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
• IUPAC Traditional name: 1-[(E)-[(2-hydroxyphenyl)methylidene]amino]-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea

Database IDs

• PubChem SID: 164248641
• PubChem CID: 16397905

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 8.755081
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.0883536
• LogD (pH = 7.4): -1.1067345
• Log P: -1.0881017
• Molar Refractivity: 74.8189 cm^3
• Polarizability: 28.904049 Å^3
• Polar Surface Area: 143.64 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds