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C11H15N5O4 Adenosine, 2′ -O-methyl- (7CI, 8CI, 9CI, ACI)

Substance Detail

CAS Registry Number

2140-79-6

Key Physical Properties Value Condition
Molecular Weight 281.27 -
Melting Point (Experimental) 204-206 °C -
Boiling Point (Predicted) 623.8±65.0 °C Press: 760 Torr
Density (Predicted) 1.84±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr
pKa (Predicted) 13.13±0.70 Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES

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

Isomeric SMILES

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

InChI

InChI= 1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7- ,8-,11-/m1/s1

InChI Key

FPUGCISOLXNPPC-IOSLPCCCSA-N

2 Other Names for this Substance

2′ -O-Methyladenosine (ACI); Cordysinin B

Experimental Properties

Properties available
Thermal

Property Value Condition                                           Source
Melting Point 204-206 °C (1) CAS

(1) Martinez-Montero, Saul; European Journal of Organic Chemistry, (2009)(19), 3265-3271, S3265/1-S3265/23, CAplus

Experimental Spectra

Spectra available
1 H NMR
13 C NMR
IR
Mass

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 1.78 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.97 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.99 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.99 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.99 pH 9; Temp: 25 °C (1) ACD

 

Property                                                Value                                                      Condition                                              Source
Bioconcentration Factor                   1.99                                                          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 4.54 pH 3; Temp: 25 °C (1) ACD
Koc 26.0 pH 4; Temp: 25 °C (1) ACD
Koc 51.0 pH 5; Temp: 25 °C (1) ACD
Koc 56.4 pH 6; Temp: 25 °C (1) ACD
Koc 57.0 pH 7; Temp: 25 °C (1) ACD
Koc 57.1 pH 8; Temp: 25 °C (1) ACD
Koc 57.1 pH 9; Temp: 25 °C (1) ACD
Koc 57.0 pH 10; Temp: 25 °C (1) ACD
logD -1.70 pH 1; Temp: 25 °C (1) ACD
logD -1.25 pH 2; Temp: 25 °C (1) ACD
logD -0.40 pH 3; Temp: 25 °C (1) ACD
logD 0.36 pH 4; Temp: 25 °C (1) ACD
logD 0.65 pH 5; Temp: 25 °C (1) ACD
logD 0.69 pH 6; Temp: 25 °C (1) ACD
logD 0.70 pH 7; Temp: 25 °C (1) ACD
logD 0.70 pH 8; Temp: 25 °C (1) ACD
logD 0.70 pH 9; Temp: 25 °C (1) ACD
logD 0.70 pH 10; Temp: 25 °C (1) ACD
logP 0.697±0.596 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 3.7 g/L Temp: 25 °C (1) ACD
Mass Solubility 886 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 309 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 45 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 7.9 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 3.9 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 3.7 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 3.7 g/L pH 7; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Mass Solubility 3.7 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 3.7 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.7 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 3.7 g/L Unbuffered Water pH 8.07; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 0.013 mol/L Temp: 25 °C (1) ACD
Molar Solubility 3.15 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.10 mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 0.16 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 0.028 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 0.014 mol/L pH 5; Temp: 25 °C (1) ACD
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 8.07; Temp: 25 °C (1) ACD
Molecular Weight 281.27    
pKa 13.13±0.70 Most Acidic Temp: 25 °C (1) ACD
pKa 3.82±0.10 Most Basic Temp: 25 °C (1) ACD
Vapor Pressure 2.02 x 10-16 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 1.84±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr (1) ACD
Molar Volume 152.5±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 5 (1) ACD
H Acceptors 9 (1) ACD
H Donors 4 (1) ACD

 

Property Value Condition Source
H Donor/Acceptor Sum 13   (1) ACD
logP 0.697±0.596 Temp: 25 °C (1) ACD
Molecular Weight 281.27    

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

Structure Related

Property Value Condition                                              Source
Polar Surface Area 129 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 623.8±65.0 °C Press: 760 Torr (1) ACD
Enthalpy of Vaporization 97.11±3.0 kJ/mol Press: 760 Torr (1) ACD
Flash Point 331.0±34.3 °C   (1) ACD

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

Predicted Spectra

Spectra available
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H303 May be harmful if swallowed Expert Curated

C11H15N5O4 Adenosine, 2′ -O-methyl- (7CI, 8CI, 9CI, ACI) Related Video: