9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 2227
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: C(O)CCCn1c2nc(Nc3ccccc3)[nH]c(=O)c2nc1
• Canonical SMILES: OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O
• InChI: InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
• InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: GUANINEN2PHENYL94hydroxybutyl
• Synonyms: 9-(4-Hydroxybutyl)-N2-Phenylguanine

Database IDs

• PubChem SID: 46507186; 160965680
• PubChem CID: 448110

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.434225
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1486549
• LogD (pH = 7.4): 1.1451696
• Log P: 1.1487073
• Molar Refractivity: 85.0568 cm^3
• Polarizability: 30.480057 Å^3
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.59
• Solubility (Water): 7.75e-01 g/l

DETAILS

DrugBank - DB02495

Drug information: experimental