2-amino-8-iodopurin-6-one

• ChemBase ID: 2694
• Molecular Formular: C5H4IN5O
• Molecular Mass: 277.02263
• Monoisotopic Mass: 276.94605777
• SMILES: Nc1nc2[nH]c(I)nc2c(=O)[nH]1
• Canonical SMILES: Ic1[nH]c2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
• InChIKey: SXGFECRAKVVEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-iodopurin-6-one
• IUPAC Traditional name: 2-amino-8-iodopurin-6-one
• Synonyms: 8-Iodo-Guanine

Database IDs

• PubChem SID: 46507908; 160966143
• PubChem CID: 23644429; 444737

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6666775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12355995
• LogD (pH = 7.4): -0.3064462
• Log P: -0.111522794
• Molar Refractivity: 49.9454 cm^3
• Polarizability: 19.199148 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.36
• LOG S: -2.01
• Solubility (Water): 2.72e+00 g/l

DETAILS

DrugBank - DB02985

Drug information: experimental