5-iodo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 78063
• Molecular Formular: C6H4IN3O
• Molecular Mass: 261.01993
• Monoisotopic Mass: 260.93990976
• SMILES: [nH]1c2c(c(c1)I)c(=O)[nH]cn2
• Canonical SMILES: Ic1c[nH]c2c1c(=O)[nH]cn2
• InChI: InChI=1S/C6H4IN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)
• InChIKey: QHYIUMOXLCMESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-iodo-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 3,7-Dihydro-5-iodo-4-oxo-4H-pyrrolo[2,3-d]pyrimidine; 3,7-Dihydro-5-iodo-4H-pyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 135352-71-5
• MDL Number: MFCD09746273
• PubChem SID: 162042896
• PubChem CID: 10890644

CALCULATED PROPERTIES

• Acid pKa: 9.697204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8219517
• LogD (pH = 7.4): 0.8210359
• Log P: 0.8228614
• Molar Refractivity: 50.274 cm^3
• Polarizability: 18.17035 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold