triethylamine; {[(2R,3S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy}(2-chlorophenoxy)phosphinic acid

• ChemBase ID: 132266
• Molecular Formular: C50H54ClN6O9P
• Molecular Mass: 949.425321
• Monoisotopic Mass: 948.33784165
• SMILES: CCN(CC)CC.COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2NC(=O)c1ccccc1)OP(=O)(O)Oc1ccccc1Cl
• Canonical SMILES: CCN(CC)CC.COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1OP(=O)(Oc1ccccc1Cl)O)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C44H39ClN5O9P.C6H15N/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29;1-4-7(5-2)6-3/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51);4-6H2,1-3H3/t37-,38+,39+;/m0./s1
• InChIKey: XXIZMUHIFMWQIY-LCSGNJSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylamine; {[(2R,3S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy}(2-chlorophenoxy)phosphinic acid
• IUPAC Traditional name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy(2-chlorophenoxy)phosphinic acid; triethylamine
• Synonyms: N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine 3′-(2-chlorophenyl) phosphate triethylammonium salt

Database IDs

• CAS Number: 85381-22-2
• EC Number: 286-750-1
• MDL Number: MFCD11046009
• PubChem SID: 162226543
• PubChem CID: 14055391

CALCULATED PROPERTIES

• Acid pKa: 1.2708312
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 6.360943
• LogD (pH = 7.4): 6.3276176
• Log P: 7.3974104
• Molar Refractivity: 225.1834 cm^3
• Polarizability: 86.93515 Å^3
• Polar Surface Area: 165.38 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C