(2E)-3-(6-amino-9H-purin-9-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 218670
• Molecular Formular: C14H11N5O
• Molecular Mass: 265.27004
• Monoisotopic Mass: 265.09636
• SMILES: c12ncn(c1ncnc2N)/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/n1cnc2c1ncnc2N
• InChI: InChI=1S/C14H11N5O/c15-13-12-14(17-8-16-13)19(9-18-12)7-6-11(20)10-4-2-1-3-5-10/h1-9H,(H2,15,16,17)/b7-6+
• InChIKey: GIHVNEQFFRVNTP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-amino-9H-purin-9-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(6-aminopurin-9-yl)-1-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164274580
• PubChem CID: 6305058

CALCULATED PROPERTIES

• Acid pKa: 16.658657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2559863
• LogD (pH = 7.4): 1.375944
• Log P: 1.3777151
• Molar Refractivity: 76.3209 cm^3
• Polarizability: 28.34209 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds