(5R)-5-iodo-1,3-diazinane-2,4-dione

• ChemBase ID: 2049
• Molecular Formular: C4H5IN2O2
• Molecular Mass: 239.99917
• Monoisotopic Mass: 239.93957541
• SMILES: I[C@@H]1CNC(=O)NC1=O
• Canonical SMILES: I[C@@H]1CNC(=O)NC1=O
• InChI: InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1
• InChIKey: YGKCTZPSAOUUMT-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-iodo-1,3-diazinane-2,4-dione
• IUPAC Traditional name: (5R)-5-iodo-1,3-diazinane-2,4-dione
• Synonyms: (5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione

Database IDs

• PubChem SID: 160965504; 46505684
• PubChem CID: 46936340

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7762775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16782384
• LogD (pH = 7.4): -0.31590825
• Log P: -0.16555728
• Molar Refractivity: 38.4653 cm^3
• Polarizability: 15.324422 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.05
• LOG S: -1.28
• Solubility (Water): 1.26e+01 g/l

DETAILS

DrugBank - DB02303

Drug information: experimental