C13H19N5O5 Adenosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)

Basic Information:

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Product Detail

Product Tags

Substance Detail

CAS Registry Number

168427-74-5

Key Physical Properties	Value	Condition
Molecular Weight	325.32	-
Boiling Point (Predicted)	639.0±65.0 °C	Press: 760 Torr
Density (Predicted)	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	13.12±0.70	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES

OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O

Isomeric SMILES

O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3

InChI

InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/m1/s1

InChI Key

PUDXUJRJLRLJIU-QYVSTXNMSA-N

1 Other Name for this Substance

2′ -O-(2-Methoxyethyl)adenosine (ACI)

Spectra available
1 H NMR
13 C NMR

Predicted Properties

Properties available
Biological
Chemical
Density
Lipinski
Structure Related
Thermal

Biological

Property	Value	Condition	Source
Bioconcentration Factor	1.0	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.18	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.31	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.32	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.32	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.32	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.32	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	1.0	pH 1; Temp: 25 °C	(1) ACD
Koc	1.0	pH 2; Temp: 25 °C	(1) ACD
Koc	3.39	pH 3; Temp: 25 °C	(1) ACD
Koc	19.4	pH 4; Temp: 25 °C	(1) ACD
Koc	38.0	pH 5; Temp: 25 °C	(1) ACD
Koc	42.0	pH 6; Temp: 25 °C	(1) ACD
Koc	42.5	pH 7; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Koc	42.5	pH 8; Temp: 25 °C	(1) ACD
Koc	42.5	pH 9; Temp: 25 °C	(1) ACD
Koc	42.5	pH 10; Temp: 25 °C	(1) ACD
logD	-1.94	pH 1; Temp: 25 °C	(1) ACD
logD	-1.48	pH 2; Temp: 25 °C	(1) ACD
logD	-0.64	pH 3; Temp: 25 °C	(1) ACD
logD	0.12	pH 4; Temp: 25 °C	(1) ACD
logD	0.41	pH 5; Temp: 25 °C	(1) ACD
logD	0.46	pH 6; Temp: 25 °C	(1) ACD
logD	0.46	pH 7; Temp: 25 °C	(1) ACD
logD	0.46	pH 8; Temp: 25 °C	(1) ACD
logD	0.46	pH 9; Temp: 25 °C	(1) ACD
logD	0.46	pH 10; Temp: 25 °C	(1) ACD
logP	0.462±0.647	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	4.2 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	999 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	381 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	55 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	9.4 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	4.9 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	Unbuffered Water pH 8.08; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	0.013 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	3.07 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	1.17 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	0.17 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	0.029 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	0.015 mol/L	pH 5; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Molar Solubility	0.013 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	Unbuffered Water pH 8.08; Temp: 25 °C	(1) ACD
Molecular Weight	325.32
pKa	13.12±0.70	Most Acidic Temp: 25 °C	(1) ACD
pKa	3.82±0.10	Most Basic Temp: 25 °C	(1) ACD
Vapor Pressure	3.35 x 10-17 Torr	Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	191.2±7.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	8		(1) ACD
H Acceptors	10		(1) ACD
H Donors	4		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
logP	0.462±0.647	Temp: 25 °C	(1) ACD
Molecular Weight	325.32

Structure Related

Property	Value	Condition Source
Polar Surface Area	138 A2	(1) ACD

Property	Value	Condition	Source
Boiling Point	639.0±65.0 °C	Press: 760 Torr	(1) ACD
Enthalpy of Vaporization	99.17±3.0 kJ/mol	Press: 760 Torr	(1) ACD
Flash Point	340.2±34.3 °C		(1) ACD