2-amino-7-(pyridin-3-ylmethyl)-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase ID: 2297
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)c(c[nH]2)Cc1cccnc1
• InChI: InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
• InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(pyridin-3-ylmethyl)-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: @peldesine
• Brand Name: Peldesine [USAN]; PELDESINE; 2-Amino-3,5-dihydro-7-(3-pyridylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one; 4H-Pyrrolo(3,2-d)pyrimidin-4-one, 2-amino-3,5-dihydro-7-(3-pyridinylmethyl)-
• Synonyms: Peldesine

Database IDs

• PubChem SID: 46505332; 160965749
• PubChem CID: 60817

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.66239566
• LogD (pH = 7.4): 0.8841962
• Log P: 0.88867927
• Molar Refractivity: 67.9719 cm^3
• Polarizability: 24.517172 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.54
• LOG S: -3.3
• Solubility (Water): 1.21e-01 g/l

DETAILS

DrugBank - DB02568

Drug information: experimental