C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)

Basic Information:

Send email to us

Product Detail

Product Tags

Physical properties

Key Physical Properties	Value	Condition
Molecular Weight	429.43	-
Density (Predicted)	1.53±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	13.15±0.70	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomeric SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3
InChI
InChI=1S/C20H23N5O6/c1-29-7-8-30-16-15(27)13(9-26)31-20(16)25-11-23-14-17(21-10-22-18(14)25)24-19(28)12-5-3-2-4-6-12/h2-6,1 0-11,13,15-16,20,26-27H,7-9H2,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChI Key
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Other Names for this Substance
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine

Experimental Spectra

Spectra available
1H NMR
13C NMR

Predicted Properties

Properties available

Biological

Chemical

Density

Lipinski

Structure Related

Biological

Property	Value	Condition	Source
Bioconcentration Factor	3.71	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	14.6	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	20.9	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	21.8	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	21.9	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	21.8	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	21.4	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	17.6	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	6.52	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.08	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	53.2	pH 1; Temp: 25 °C	(1) ACD
Koc	210	pH 2; Temp: 25 °C	(1) ACD
Koc	299	pH 3; Temp: 25 °C	(1) ACD
Koc	312	pH 4; Temp: 25 °C	(1) ACD
Koc	314	pH 5; Temp: 25 °C	(1) ACD
Koc	313	pH 6; Temp: 25 °C	(1) ACD
Koc	306	pH 7; Temp: 25 °C	(1) ACD
Koc	253	pH 8; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Koc	93.5	pH 9; Temp: 25 °C	(1) ACD
Koc	15.5	pH 10; Temp: 25 °C	(1) ACD
logD	1.30	pH 1; Temp: 25 °C	(1) ACD
logD	1.90	pH 2; Temp: 25 °C	(1) ACD
logD	2.05	pH 3; Temp: 25 °C	(1) ACD
logD	2.07	pH 4; Temp: 25 °C	(1) ACD
logD	2.07	pH 5; Temp: 25 °C	(1) ACD
logD	2.07	pH 6; Temp: 25 °C	(1) ACD
logD	2.06	pH 7; Temp: 25 °C	(1) ACD
logD	1.98	pH 8; Temp: 25 °C	(1) ACD
logD	1.54	pH 9; Temp: 25 °C	(1) ACD
logD	0.76	pH 10; Temp: 25 °C	(1) ACD
logP	2.085±0.689	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0.030 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	0.17 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	0.0429 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	0.030 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	0.036 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	0.094 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	0.60 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	Unbuffered Water pH 6.38; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	7.0 x 10-5 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	3.9 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	1.00 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	7.0 x 10-5 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	6.7 x 10-5 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	6.7 x 10-5 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	6.7 x 10-5 mol/L	pH 6; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	6.8 x 10-5 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	8.3 x 10-5 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	2.2 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	1.4 x 10-3 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	6.7 x 10-5 mol/L	Unbuffered Water pH 6.38; Temp: 25 °C	(1) ACD
Molecular Weight	429.43
pKa	13.15±0.70	Most Acidic Temp: 25 °C	(1) ACD
pKa	8.80±0.10	Most Basic Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.53±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	280.3±7.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	9		(1) ACD
H Acceptors	11		(1) ACD
H Donors	3		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
logP	2.085±0.689	Temp: 25 °C	(1) ACD
Molecular Weight	429.43