9-{2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 108942
• Molecular Formular: C32H30N4O5
• Molecular Mass: 550.6044
• Monoisotopic Mass: 550.22162008
• SMILES: CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(C2O1)n1cnc2c1[nH]cnc2=O
• Canonical SMILES: O=c1nc[nH]c2c1ncn2C1OC(C2C1OC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37)
• InChIKey: KCWRKFVKIDINBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}-6,9-dihydro-3H-purin-6-one
• IUPAC Traditional name: 9-{2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl}-3H-purin-6-one
• Synonyms: 2',3'-ISOPROPYLEIDENE-5'-TRITYLINOSINE

Database IDs

• CAS Number: 56927-16-3
• PubChem SID: 162094942
• PubChem CID: 92575

CALCULATED PROPERTIES

• Acid pKa: 6.9417872
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.5249095
• LogD (pH = 7.4): 5.010507
• Log P: 5.5415792
• Molar Refractivity: 152.9068 cm^3
• Polarizability: 58.67027 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209321

MP Biomedicals Rare Chemical collection