6-{[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamoyl}-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate

• ChemBase ID: 156335
• Molecular Formular: C46H58N3O10P
• Molecular Mass: 843.940581
• Monoisotopic Mass: 843.3859817
• SMILES: CC(C)N(C(C)C)P(OCCCCCCNC(=O)c1ccc2c(c1)C1(c3ccc(cc3Oc3c1ccc(c3)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC2=O)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C46H58N3O10P/c1-29(2)49(30(3)4)60(55-25-15-22-47)54-24-14-12-11-13-23-48-40(50)31-16-19-34-37(26-31)46(59-41(34)51)35-20-17-32(56-42(52)44(5,6)7)27-38(35)58-39-28-33(18-21-36(39)46)57-43(53)45(8,9)10/h16-21,26-30H,11-15,23-25H2,1-10H3,(H,48,50)
• InChIKey: MGPYJVWEJNTXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamoyl}-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 6-[(6-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}hexyl)carbamoyl]-6'-[(2,2-dimethylpropanoyl)oxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl 2,2-dimethylpropanoate
• Synonyms: 6-FAM-phosphoramidite; 6-FAM-亚磷酰胺

Database IDs

• CAS Number: 204697-37-0
• MDL Number: MFCD01940925
• PubChem SID: 24858140; 162250473
• PubChem CID: 58114954

CALCULATED PROPERTIES

• Acid pKa: 14.00074
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.362759
• LogD (pH = 7.4): 6.904007
• Log P: 8.3653
• Molar Refractivity: 230.5673 cm^3
• Polarizability: 89.06032 Å^3
• Polar Surface Area: 162.72 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Suitability: corresponds for fluorescence
• Empirical Formula (Hill Notation): C46H58N3O10P