C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)

product

C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Physical properties

Key Physical Properties Value Condition
Molecular Weight 669.72 -
Density (Predicted) 1.35±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr
pKa (Predicted) 9.16±0.20 Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3OC
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC
=CC=C6
InChI
InChI=1S/C36H39N5O8/c1-21(2)32(43)39-35-38-31-28(33(44)40-35)37-20-41(31)34-30(47-5)29(42)27(49-34)19-48-36(22-9-7-6-8-10-2 2,23-11-15-25(45-3)16-12-23)24-13-17-26(46-4)18-14-24/h6-18,20-21,27,29-30,34,42H,19H2,1-5H3,(H2,38,39,40,43,44)/t27-,29-,30-,34
-/m1/s1
InChI Key
ISQLJOGRNUQHJX-WIFIACMTSA-N
1 Other Name for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI)

Predicted Properties

Properties available
Biological
Chemical
Density
Lipinski
Structure Related

Biological

Property Value Condition Source
Bioconcentration Factor 797 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 2030 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 2400 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 2450 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 2450 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 2450 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 2420 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 2170 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 1070 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 195 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 3020 pH 1; Temp: 25 °C (1) ACD
Koc 7680 pH 2; Temp: 25 °C (1) ACD
Koc 9100 pH 3; Temp: 25 °C (1) ACD
Koc 9270 pH 4; Temp: 25 °C (1) ACD
Koc 9290 pH 5; Temp: 25 °C (1) ACD
Koc 9280 pH 6; Temp: 25 °C (1) ACD
Koc 9170 pH 7; Temp: 25 °C (1) ACD
Koc 8220 pH 8; Temp: 25 °C (1) ACD
Koc 4050 pH 9; Temp: 25 °C (1) ACD
Koc 737 pH 10; Temp: 25 °C (1) ACD
logD 4.27 pH 1; Temp: 25 °C (1) ACD
logD 4.68 pH 2; Temp: 25 °C (1) ACD

 

Property Value Condition Source
logD 4.75 pH 3; Temp: 25 °C (1) ACD
logD 4.76 pH 4; Temp: 25 °C (1) ACD
logD 4.76 pH 5; Temp: 25 °C (1) ACD
logD 4.76 pH 6; Temp: 25 °C (1) ACD
logD 4.76 pH 7; Temp: 25 °C (1) ACD
logD 4.71 pH 8; Temp: 25 °C (1) ACD
logD 4.40 pH 9; Temp: 25 °C (1) ACD
logD 3.66 pH 10; Temp: 25 °C (1) ACD
logP 4.763±0.722 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 3.1 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 9.4 x 10-4 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 3.7 x 10-4 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 3.5 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 7.4 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.9 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L Unbuffered Water pH 6.99; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 4.6 x 10-7 mol/L Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-6 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 5.5 x 10-7 mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 4.7 x 10-7 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 4.6 x 10-7 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 4.6 x 10-7 mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 4.6 x 10-7 mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 4.6 x 10-7 mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 5.2 x 10-7 mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 5.8 x 10-6 mol/L pH 10; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 4.6 x 10-7 mol/L Unbuffered Water pH 6.99; Temp: 25 °C (1) ACD
Molecular Weight 669.72    
pKa 9.16±0.20 Most Acidic Temp: 25 °C (1) ACD
pKa 1.73±0.10 Most Basic 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 1.35±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr (1) ACD
Molar Volume 494.4±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 12   (1) ACD
H Acceptors 13   (1) ACD
H Donors 3   (1) ACD
H Donor/Acceptor Sum 16   (1) ACD
logP 4.763±0.722 Temp: 25 °C (1) ACD
Molecular Weight 669.72    

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

Structure Related

Property Value

Condition

Source
Polar Surface Area 155 A2 (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


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