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

Basic Information:

Mitte ad nos inscriptio

Product Detail

Product Tags

Substantia Detail

CAS Subcriptio Number

168427-74-5

Key Physical Properties	Precium	Conditio
M. Pondus	325.32	-
Fervens (Predicted)	639.0±65.0 °C	Press: 760 Torr
Densitas (Predicted)	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicta)	13.12±0.70	Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI 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)18-6-178-11(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 Alii nomen huic substantiae

2′ -O-(2-Methoxyethyl) adenosine (ACI)

Spectra praesto
1 H NMR
13 C NMR

Praedicta Properties

Properties praesto
Biological
Chemical
Density
Lipinski
Structure Related
Scelerisque

Biological

Property	Precium	Conditio	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	Precium	Conditio	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	Precium	Conditio	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
Missa Solubilitas intrinseca	4.2 g/L	Temp: 25 °C	(1) ACD
Missa Solubilitas	999 g/L	pH 1; Temp: 25 °C	(1) ACD
Missa Solubilitas	381 g/L	pH 2; Temp: 25 °C	(1) ACD
Missa Solubilitas	55 g/L	pH 3; Temp: 25 °C	(1) ACD
Missa Solubilitas	9.4 g/L	pH 4; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.9 g/L	pH 5; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	pH 6; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	pH 7; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	pH 8; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	pH 9; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	pH 10; Temp: 25 °C	(1) ACD
Missa Solubilitas	4.2 g/L	Aqua imputrita pH 8.08; Temp: 25 °C	(1) ACD
Molares Intrinsicas Solubility	0.013 mol/L	Temp: 25 °C	(1) ACD
Molares Solubility	3.07 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molares Solubility	1.17 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molares Solubility	0.17 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molares Solubility	0.029 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molares Solubility	0.014 mol/L	pH 5; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
Molares Solubility	0.013 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molares Solubility	0.013 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molares Solubility	0.013 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molares Solubility	0.013 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molares Solubility	0.013 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molares Solubility	0.013 mol/L	Aqua imputrita pH 8.08; Temp: 25 °C	(1) ACD
M. Pondus	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 Pressura	3.35 x 10-17 Torr	Temp: 25 °C	(1) ACD

Density

Property	Precium	Conditio	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	Precium	Conditio	Source
Sponte rotatable vincula	8		(1) ACD
H. Acceptores	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
M. Pondus	325.32

Structure Related

Property	Precium	Conditio Source
Superficies Polar Area	138 A2	(1) ACD

Property	Precium	Conditio	Source
fervens	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