9-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 153143
• Molecular Formular: C31H30N4O6
• Molecular Mass: 554.5931
• Monoisotopic Mass: 554.2165347
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1cnc2c1[nH]cnc2=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C31H30N4O6/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(36)16-27(41-26)35-19-34-28-29(35)32-18-33-30(28)37/h3-15,18-19,25-27,36H,16-17H2,1-2H3,(H,32,33,37)
• InChIKey: IYNGMVFRUKBGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-6,9-dihydro-3H-purin-6-one
• IUPAC Traditional name: 9-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-3H-purin-6-one
• Synonyms: DMT-dI; 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxyinosine

Database IDs

• EC Number: 298-195-2
• PubChem SID: 162247283
• PubChem CID: 71311595

CALCULATED PROPERTIES

• Acid pKa: 6.943417
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 4.4077544
• LogD (pH = 7.4): 3.894336
• Log P: 4.42445
• Molar Refractivity: 152.1155 cm^3
• Polarizability: 58.156536 Å^3
• Polar Surface Area: 116.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~95%
• Empirical Formula (Hill Notation): C27H30N4O6