3-(pyridin-3-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 210576
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: n1(c2c(c(=O)[nH]c1=O)[nH]cn2)Cc1cnccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1[nH]cn2)Cc1cccnc1
• InChI: InChI=1S/C11H9N5O2/c17-10-8-9(14-6-13-8)16(11(18)15-10)5-7-2-1-3-12-4-7/h1-4,6H,5H2,(H,13,14)(H,15,17,18)
• InChIKey: FATVVEDXFDYTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-(pyridin-3-ylmethyl)-1,7-dihydropurine-2,6-dione

Database IDs

• PubChem SID: 164266486
• PubChem CID: 1793422

CALCULATED PROPERTIES

• Acid pKa: 7.798472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55962354
• LogD (pH = 7.4): -0.615697
• Log P: -0.48619702
• Molar Refractivity: 62.4935 cm^3
• Polarizability: 22.925676 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds