3-(6-amino-9H-purin-9-yl)propane-1,2-diol

• ChemBase ID: 179734
• Molecular Formular: C8H11N5O2
• Molecular Mass: 209.20524
• Monoisotopic Mass: 209.09127462
• SMILES: n1(c2c(nc1)c(ncn2)N)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1ncnc2N)O
• InChI: InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)
• InChIKey: GSLQFBVNOFBPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-9H-purin-9-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(6-amino-9H-purin-9-yl)propane-1,2-diol
• Synonyms: 9-Dihydroxypropyladenine

Database IDs

• CAS Number: 716-17-6
• PubChem SID: 164235644
• PubChem CID: 114769

CALCULATED PROPERTIES

• Acid pKa: 13.906795
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7783188
• LogD (pH = 7.4): -1.6300428
• Log P: -1.6277736
• Molar Refractivity: 53.7508 cm^3
• Polarizability: 20.100735 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: S-Adenosyl-L-homocysteine hydrolase inhibitor

Product Information

• Application(s): Antiviral agent