(2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

• ChemBase ID: 2531
• Molecular Formular: C7H8IN3O4
• Molecular Mass: 325.06059
• Monoisotopic Mass: 324.95595375
• SMILES: N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N
• InChI: InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
• InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
• IUPAC Traditional name: iodo-willardiine; @iodo-willardiine
• Synonyms: 5-Iodowillardiine; Iodo-Willardiine

Database IDs

• CAS Number: 140187-25-3
• PubChem SID: 160965981; 46506600
• PubChem CID: 447196
• CHEMBL: 121915
• Chemspider ID: 394358
• DrugBank ID: DB02818
• Wikipedia Title: 5-Iodowillardiine

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.98901445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0168326
• LogD (pH = 7.4): -3.125472
• Log P: -3.015721
• Molar Refractivity: 57.9947 cm^3
• Polarizability: 22.703125 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.21
• LOG S: -1.7
• Solubility (Water): 6.50e+00 g/l

DETAILS

DrugBank - DB02818

Drug information: experimental