C13H19N5O6 Guanosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)

Substance Detail

CAS Registry Number

473278-54-5

Key Physical Properties	Value	Condition
Molecular Weight	341.32	-
Boiling Point (Predicted)	715.0±70.0 °C	Press: 760 Torr
Density (Predicted)	1.81±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	13.20±0.70	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES

O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC

Isomeric SMILES

O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C3=C(N=C2)C(=O)N=C(N)N3

InChI

InChI= 1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3, 14,16,17,21)/t6-,8-,9-,12-/m1/s1

InChI Key

DLLBJSLIKOKFHE-WOUKDFQISA-N

1 Other Name for this Substance

2′ -O-(2-Methoxyethyl)guanosine (ACI)

Properties available
Optical and Scattering
Thermal

Optical and Scatering

Property	Value	Condition	Source
Optical Rotatory Power	-51 deg-mL/g-dm	c: 1.4 g/100ml; Solvent:  Dichloromethane; λ: 589.3 nm; Temp: 25 °C	(1) CAS
Optical Rotatory Power	See Full Text		(2) CAS

(1) Wen, Ke; Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus

(2) Wen, Ke; Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus

Thermal

Property	Value	Condition                                         Source
Melting Point	See Full Text	(1) CAS

(1) Taj, Shabbir Ali S.; Nucleosides, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus

Experimental Spectra

Spectra available
1 H NMR
13 C NMR
IR

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

 

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

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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	4.27	pH 3; Temp: 25 °C	(1) ACD
Koc	8.49	pH 4; Temp: 25 °C	(1) ACD
Koc	9.43	pH 5; Temp: 25 °C	(1) ACD
Koc	9.54	pH 6; Temp: 25 °C	(1) ACD
Koc	9.55	pH 7; Temp: 25 °C	(1) ACD
Koc	9.55	pH 8; Temp: 25 °C	(1) ACD
Koc	9.55	pH 9; Temp: 25 °C	(1) ACD
Koc	9.54	pH 10; Temp: 25 °C	(1) ACD
logD	-2.65	pH 1; Temp: 25 °C	(1) ACD
logD	-1.84	pH 2; Temp: 25 °C	(1) ACD
logD	-1.08	pH 3; Temp: 25 °C	(1) ACD
logD	-0.78	pH 4; Temp: 25 °C	(1) ACD
logD	-0.74	pH 5; Temp: 25 °C	(1) ACD
logD	-0.73	pH 6; Temp: 25 °C	(1) ACD
logD	-0.73	pH 7; Temp: 25 °C	(1) ACD
logD	-0.73	pH 8; Temp: 25 °C	(1) ACD
logD	-0.73	pH 9; Temp: 25 °C	(1) ACD
logD	-0.73	pH 10; Temp: 25 °C	(1) ACD
logP	-0.730±0.568	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0.44 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	38 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	5.5 g/L	pH 2; Temp: 25 °C	(1) ACD

 

Property	Value	Condition	Source
Mass Solubility	0.96 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	0.48 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	0.44 g/L	Unbuffered Water pH 7.20; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	1.3 x 10-3  mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	0.11 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	0.016 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	2.8 x 10-3  mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	1.4 x 10-3  mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3  mol/L	Unbuffered Water pH 7.20; Temp: 25 °C	(1) ACD
Molecular Weight	341.32
pKa	13.20±0.70	Most Acidic Temp: 25 °C	(1) ACD
pKa	3.00±0.20	Most Basic Temp: 25 °C	(1) ACD
Vapor Pressure	1.86 x 10-21 Torr	Temp: 25 °C	(1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Density

Property	Value	Condition	Source
Density	1.81±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	188.5±7.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	8		(1) ACD
H Acceptors	11		(1) ACD
H Donors	5		(1) ACD
H Donor/Acceptor Sum	16		(1) ACD
logP	-0.730±0.568	Temp: 25 °C	(1) ACD
Molecular Weight	341.32

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Structure Related

Property	Value	Condition                                  Source
Polar Surface Area	153 A2	(1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Thermal

Property	Value	Condition	Source
Boiling Point	715.0±70.0 °C	Press: 760 Torr	(1) ACD
Enthalpy of Vaporization	109.72±3.0 kJ/mol	Press: 760 Torr	(1) ACD
Flash Point	386.2±35.7 °C		(1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra available
1H NMR
13C NMR