(4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol

• ChemBase ID: 3502
• Molecular Formular: C5H11NO4
• Molecular Mass: 149.14514
• Monoisotopic Mass: 149.06880784
• SMILES: OC[C@H]1ONC[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1ONC[C@H]([C@@H]1O)O
• InChI: InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
• InChIKey: KHVCOYGKHDJPBZ-WDCZJNDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol
• IUPAC Traditional name: @tetrahydrooxazine
• Synonyms: Tetrahydrooxazine

Database IDs

• PubChem SID: 46505176; 160966941
• PubChem CID: 449101

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942457
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2170312
• LogD (pH = 7.4): -2.201591
• Log P: -2.2013893
• Molar Refractivity: 42.577 cm^3
• Polarizability: 13.44636 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.95
• LOG S: 0.72
• Solubility (Water): 7.83e+02 g/l

DETAILS

DrugBank - DB03862

Drug information: experimental