{6-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-2,2-dioxo-tetrahydro-1,3,5,2λ6-furo[3,4-d][1,3,2λ6]dioxathiol-4-yl}methyl benzoate

• ChemBase ID: 182445
• Molecular Formular: C31H23N5O9S
• Molecular Mass: 641.60742
• Monoisotopic Mass: 641.12164834
• SMILES: n1(C2C3C(OS(=O)(=O)O3)C(O2)COC(=O)c2ccccc2)c2c(c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncn2)nc1
• Canonical SMILES: O=C(c1ccccc1)OCC1OC(C2C1OS(=O)(=O)O2)n1cnc2c1ncnc2N(C(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C31H23N5O9S/c37-28(19-10-4-1-5-11-19)36(29(38)20-12-6-2-7-13-20)27-23-26(32-17-33-27)35(18-34-23)30-25-24(44-46(40,41)45-25)22(43-30)16-42-31(39)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,30H,16H2
• InChIKey: SJZLATJRXACVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-2,2-dioxo-tetrahydro-1,3,5,2λ^6-furo[3,4-d][1,3,2λ^6]dioxathiol-4-yl}methyl benzoate
• IUPAC Traditional name: {6-[6-(N-benzoylbenzamido)purin-9-yl]-2,2-dioxo-tetrahydro-1,3,5,2λ^6-furo[3,4-d][1,3,2λ^6]dioxathiol-4-yl}methyl benzoate

Database IDs

• PubChem SID: 164238355
• PubChem CID: 3833496

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.759778
• LogD (pH = 7.4): 4.7598424
• Log P: 4.759843
• Molar Refractivity: 158.5191 cm^3
• Polarizability: 62.610847 Å^3
• Polar Surface Area: 169.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds