N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide

• ChemBase ID: 288411
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: O=C(Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3)c2ncn1)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
• InChIKey: PIXHJAPVPCVZSV-YNEHKIRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide
• IUPAC Traditional name: adenosine, N-benzoyl-2'-deoxy-
• Synonyms: N6-Benzoyl-2'-deoxyadenosine

Database IDs

• CAS Number: 305808-19-9
• MDL Number: MFCD00149575
• PubChem SID: 180673942
• PubChem CID: 107558

CALCULATED PROPERTIES

• Acid pKa: 8.5587635
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7296922
• LogD (pH = 7.4): 0.7027963
• Log P: 0.73048496
• Molar Refractivity: 92.518 cm^3
• Polarizability: 35.2949 Å^3
• Polar Surface Area: 122.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%