18-[bis(propan-2-yl)amino]-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile

• ChemBase ID: 153119
• Molecular Formular: C42H61N2O5PS2
• Molecular Mass: 769.047901
• Monoisotopic Mass: 768.37595169
• SMILES: CC(C)N(C(C)C)P(OCCCCCCSSCCCCCCOC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCSSCCCCCCOC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C42H61N2O5PS2/c1-35(2)44(36(3)4)50(49-32-18-29-43)48-31-15-8-10-17-34-52-51-33-16-9-7-14-30-47-42(37-19-12-11-13-20-37,38-21-25-40(45-5)26-22-38)39-23-27-41(46-6)28-24-39/h11-13,19-28,35-36H,7-10,14-18,30-34H2,1-6H3
• InChIKey: VEONRKLBSGQZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-[bis(propan-2-yl)amino]-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile
• IUPAC Traditional name: 18-(diisopropylamino)-1,1-bis(4-methoxyphenyl)-1-phenyl-2,17,19-trioxa-9,10-dithia-18-phosphadocosane-22-nitrile
• Synonyms: O-(Dimethoxytrityloxy-hexyl-dithiohexyl)-O′-(2-cyanoethyl)-N,N-diisopropyl-phosphoramidite; 5′-Thiol modifier C6 S-S

Database IDs

• MDL Number: MFCD05664711
• PubChem SID: 24873695; 162247259
• PubChem CID: 15409186

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.6606565
• LogD (pH = 7.4): 8.203754
• Log P: 9.6651
• Molar Refractivity: 224.488 cm^3
• Polarizability: 87.387856 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (NMR)
• Empirical Formula (Hill Notation): C42H61N2O5PS2

DETAILS

Sigma Aldrich - 51349

Other Notes
Modifying agent for 5′-position of nucleosides1