5-(6-amino-9H-purin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-ol

• ChemBase ID: 131940
• Molecular Formular: C31H31N5O5
• Molecular Mass: 553.60834
• Monoisotopic Mass: 553.23251912
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1cnc2c1ncnc2N)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)
• InChIKey: HOVSZVKDFBLXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-amino-9H-purin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-ol
• IUPAC Traditional name: 5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-ol
• Synonyms: DMT-dA; 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxyadenosine

Database IDs

• CAS Number: 17331-22-5
• MDL Number: MFCD00063378
• PubChem SID: 162226217
• PubChem CID: 3937002

CALCULATED PROPERTIES

• Acid pKa: 13.982079
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 4.1762633
• LogD (pH = 7.4): 4.2927017
• Log P: 4.294413
• Molar Refractivity: 154.4127 cm^3
• Polarizability: 59.46331 Å^3
• Polar Surface Area: 126.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C