1-{2-[6-amino-9-(prop-2-yn-1-yl)-9H-purin-2-yl]ethynyl}-3-methylcyclohexan-1-ol

• ChemBase ID: 125975
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: C#CCn1cnc2c1nc(nc2N)C#CC1(O)CCCC(C)C1
• Canonical SMILES: C#CCn1cnc2c1nc(C#CC1(O)CCCC(C1)C)nc2N
• InChI: InChI=1S/C17H19N5O/c1-3-9-22-11-19-14-15(18)20-13(21-16(14)22)6-8-17(23)7-4-5-12(2)10-17/h1,11-12,23H,4-5,7,9-10H2,2H3,(H2,18,20,21)
• InChIKey: VEJLEEFUXFQSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[6-amino-9-(prop-2-yn-1-yl)-9H-purin-2-yl]ethynyl}-3-methylcyclohexan-1-ol
• IUPAC Traditional name: 1-{2-[6-amino-9-(prop-2-yn-1-yl)purin-2-yl]ethynyl}-3-methylcyclohexan-1-ol
• Synonyms: ATL-444

Database IDs

• PubChem SID: 162220318
• PubChem CID: 11616539; 71308158
• Chemspider ID: 9791288
• Wikipedia Title: ATL-444

CALCULATED PROPERTIES

• Acid pKa: 12.961271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.153702
• LogD (pH = 7.4): 2.1550605
• Log P: 2.155079
• Molar Refractivity: 86.6373 cm^3
• Polarizability: 33.131012 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true