9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 185572
• Molecular Formular: C16H23N5O5
• Molecular Mass: 365.38432
• Monoisotopic Mass: 365.16991886
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCC(CC1)C)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(nc2c1nc[nH]c2=O)N1CCC(CC1)C
• InChI: InChI=1S/C16H23N5O5/c1-8-2-4-20(5-3-8)16-19-10-13(17-7-18-14(10)25)21(16)15-12(24)11(23)9(6-22)26-15/h7-9,11-12,15,22-24H,2-6H2,1H3,(H,17,18,25)
• InChIKey: UONWPCCRGXTMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-1H-purin-6-one

Database IDs

• PubChem SID: 164241482
• PubChem CID: 3125981

CALCULATED PROPERTIES

• Acid pKa: 8.938816
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.5490056
• LogD (pH = 7.4): -0.55981046
• Log P: -0.54885894
• Molar Refractivity: 91.9243 cm^3
• Polarizability: 34.50424 Å^3
• Polar Surface Area: 132.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds