2-(1-benzyl-6-hydroxy-2,9-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 110257
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: OCC1OC(C(O)C1O)n1cnc2=C(O)N(CN=c12)Cc1ccccc1
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2=C(N(CN=c12)Cc1ccccc1)O
• InChI: InChI=1S/C17H20N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,22-25H,6-8H2
• InChIKey: XCYYOYQSXBQLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-6-hydroxy-2,9-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(1-benzyl-6-hydroxy-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 1-BENZYLINOSINE

Database IDs

• PubChem SID: 162106373
• PubChem CID: 19073393

CALCULATED PROPERTIES

• Acid pKa: 8.667189
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.0016383259
• LogD (pH = 7.4): -0.024197716
• Log P: -0.001342468
• Molar Refractivity: 101.2331 cm^3
• Polarizability: 35.164116 Å^3
• Polar Surface Area: 121.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214291

MP Biomedicals Rare Chemical collection