(2S)-1-(6-benzamido-9H-purin-9-yl)propan-2-yl benzoate

• ChemBase ID: 161878
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: n1cnc2c(c1NC(=O)c1ccccc1)ncn2C[C@@H](OC(=O)c1ccccc1)C
• Canonical SMILES: C[C@@H](Cn1cnc2c1ncnc2NC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C22H19N5O3/c1-15(30-22(29)17-10-6-3-7-11-17)12-27-14-25-18-19(23-13-24-20(18)27)26-21(28)16-8-4-2-5-9-16/h2-11,13-15H,12H2,1H3,(H,23,24,26,28)/t15-/m0/s1
• InChIKey: MJOYAKOCQHMSQC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(6-benzamido-9H-purin-9-yl)propan-2-yl benzoate
• IUPAC Traditional name: (2S)-1-(6-benzamidopurin-9-yl)propan-2-yl benzoate
• Synonyms: N-[9-[(2S)-2-(Benzoyloxy)propyl]-9H-purin-6-yl]benzamide; (R)-9-[2-Benzyloxypropyl)-N6-benzoyl Adenine

Database IDs

• CAS Number: 1217735-35-7
• PubChem SID: 162256013
• PubChem CID: 29973718

CALCULATED PROPERTIES

• Log P: 3.835247
• Molar Refractivity: 112.8622 cm^3
• Polarizability: 42.520557 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.619254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8343685
• LogD (pH = 7.4): 3.811033

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 165-170°C