118 Re36H44N2O8Si Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]- (9CI, ACI)

Basic Information:

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Product Detail

Product Tags

Physical properties

Key Physical Properties	Value	Condition
Molecular Weight	660.83	-
Density (Predicted)	1.24±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	9.39±0.10	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2O[Si](C)(C)C(C)(C)C
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC= C5
InChI
InChI=1S/C36H44N2O8Si/c1-35(2,3)47(6,7)46-32-31(40)29(45-33(32)38-22-21-30(39)37-34(38)41)23-44-36(24-11-9-8-10-12-24,25-13- 17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-33,40H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,33-/m1/s1
InChI Key
KVHQIELPHWJPSY-WXQJYUTRSA-N
2 Other Names for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]uridine (ACI); 2′-O-tert-Butyldimethylsilyl-5′-O-(4,4′- dimethoxytrityl)uridine

Experimental Spectra

Spectra available
1H NMR
13C NMR
Hetero NMR
Mass

Predicted Properties

Properties available

Biological

Chemical

Density

Lipinski

Structure Related

Biological

Property	Value	Condition	Source
Bioconcentration Factor	2.21 x 105	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.21 x 105	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.21 x 105	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.21 x 105	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.21 x 105	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.21 x 105	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.20 x 105	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.12 x 105	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.54 x 105	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	42500	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	2.33 x 105	pH 1; Temp: 25 °C	(1) ACD
Koc	2.33 x 105	pH 2; Temp: 25 °C	(1) ACD
Koc	2.33 x 105	pH 3; Temp: 25 °C	(1) ACD
Koc	2.33 x 105	pH 4; Temp: 25 °C	(1) ACD
Koc	2.33 x 105	pH 5; Temp: 25 °C	(1) ACD
Koc	2.33 x 105	pH 6; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Koc	2.32 x 105	pH 7; Temp: 25 °C	(1) ACD
Koc	2.23 x 105	pH 8; Temp: 25 °C	(1) ACD
Koc	1.62 x 105	pH 9; Temp: 25 °C	(1) ACD
Koc	44800	pH 10; Temp: 25 °C	(1) ACD
logD	7.33	pH 1; Temp: 25 °C	(1) ACD
logD	7.33	pH 2; Temp: 25 °C	(1) ACD
logD	7.33	pH 3; Temp: 25 °C	(1) ACD
logD	7.33	pH 4; Temp: 25 °C	(1) ACD
logD	7.33	pH 5; Temp: 25 °C	(1) ACD
logD	7.33	pH 6; Temp: 25 °C	(1) ACD
logD	7.33	pH 7; Temp: 25 °C	(1) ACD
logD	7.32	pH 8; Temp: 25 °C	(1) ACD
logD	7.18	pH 9; Temp: 25 °C	(1) ACD
logD	6.62	pH 10; Temp: 25 °C	(1) ACD
logP	7.334±0.643	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	3.5 x 10-5 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	3.6 x 10-5 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	5.0 x 10-5 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	1.9 x 10-4 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-5 g/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	5.3 x 10-8 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 4; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	5.3 x 10-8 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	5.5 x 10-8 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	7.6 x 10-8 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	2.8 x 10-7 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	5.3 x 10-8 mol/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molecular Weight	660.83
pKa	9.39±0.10	Most Acidic Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.24±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	528.8±5.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	13		(1) ACD
H Acceptors	10		(1) ACD
H Donors	2		(1) ACD
H Donor/Acceptor Sum	12		(1) ACD
logP	7.334±0.643	Temp: 25 °C	(1) ACD
Molecular Weight	660.83