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

• ChemBase ID: 153529
• Molecular Formular: C31H31N5O6
• Molecular Mass: 569.60774
• Monoisotopic Mass: 569.22743374
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1cnc2c1[nH]c(nc2=O)N)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C31H31N5O6/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-17-25-24(37)16-26(42-25)36-18-33-27-28(36)34-30(32)35-29(27)38/h3-15,18,24-26,37H,16-17H2,1-2H3,(H3,32,34,35,38)
• InChIKey: MYYFNUIYWITFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81144-43-6
• MDL Number: MFCD00063381
• PubChem SID: 162247668
• PubChem CID: 3785337

CALCULATED PROPERTIES

• Acid pKa: 7.983703
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 4.19475
• LogD (pH = 7.4): 4.1015606
• Log P: 4.1967697
• Molar Refractivity: 155.4048 cm^3
• Polarizability: 59.30142 Å^3
• Polar Surface Area: 142.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C31H31N5O6