C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)

chigadzirwa

C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Zvinhu zvemuviri

Zvinhu Zvinokosha Zvemuviri Value Condition
Molecular Weight 731.79 -
Melting Point (Yekuedza) 119-121 °C -
Density (zvakafanotaurwa) 1.31±0.1 g/cm3 Tembiricha: 20 °C; Dhinda: 760 Torr
pKa (Zvakafanotaurwa) 7.87±0.43 Yakanyanya Acid Temp: 25 °C

Mamwe Mazita Nezviziviso

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OCCOC)C=7C=CC=CC7
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C
=C6)C7=CC=CC=C7
InChi
InChI=1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26-44-34-37(42-25-43-38(34) 46)45-39(48)27-10-6-4-7-11-27)24-53- 41(28-12-8-5-9-13-28,29-14-18-31( 50-2)19-15-29)30-16-20-32(51-3)21-17-30/h4-21,25-26,33,35-36,40,47H,22-24H2, 1-3H3, (H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
InChi Key
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Mamwe Mazita eChinhu ichi
N-Benzoyl-5'-O--[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 PEJI: 19 inoteedzana; 18: PN: US20040005569 PEJI: 22 dzinoti kutevedzana; 20: PN: US20040006030 PEJI: 23 dzinoti dzakatevedzana; 20: PN: US20040014047 PEJI: 21 kutevedzana kunodiwa; 20: PN: US20040014049 PEJI: 21 dzinoti kutevedzana; 21: PN: US20040005570 PAG

E: makumi maviri akateedzana; 21: PN: US20040014048 PEJI: 21 dzinoti kutevedzana; 21: PN: US20040014050 PEJI: makumi maviri anoteedzana; 22: PN: US20040005565 PEJI: 17- 22 inoteedzana; 22: PN: US20040014051 PEJI: 23 dzinoti dzakatevedzana; 23: PN: US20040 014699 PEJI: makumi maviri anoteedzana; 24: PN: US20040006029 PEJI: 23 dzinoti dzakatevedzana; 24: PN: WO03106645 PEJI: 73 kutevedzana kunodiwa; 5′-Dimethoxytrityl-2′-O-(2-Methoxyethyl)-N6-benzoyl adenosine; 95: PN: US20040005707 PEJI: makumi maviri anoteedzana

Experimental Properties

Properties iripo
Thermal

Thermal

Property Value Condition Source
Melting Point 119-121 °C (1) CAS

(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus

Experimental Spectra

Spectra iripo
1H NMR
13C NMR

Predicted Properties

Properties iripo
Biological
Chemical
Density
Lipinski
Chimiro Chinoenderana

Biological

Property Value Condition Source
Bioconcentration Factor 31700 pH 1; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.08 x 105 pH 2; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.43 x 105 pH 3; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.48 x 105 pH 4; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.48 x 105 pH 5; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.45 x 105 pH 6; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.19 x 105 pH 7; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 43000 pH 8; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 7050 pH 9; Tembiricha: 25 °C (1) ACD

 

Property Value Condition Source
Bioconcentration Factor 2060 pH 10; Tembiricha: 25 °C (1) ACD

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

Chemical

Property Value Condition Source
Koc 37400 pH 1; Tembiricha: 25 °C (1) ACD
Koc 1.28 x 105 pH 2; Tembiricha: 25 °C (1) ACD
Koc 1.69 x 105 pH 3; Tembiricha: 25 °C (1) ACD
Koc 1.74 x 105 pH 4; Tembiricha: 25 °C (1) ACD
Koc 1.74 x 105 pH 5; Tembiricha: 25 °C (1) ACD
Koc 1.71 x 105 pH 6; Tembiricha: 25 °C (1) ACD
Koc 1.40 x 105 pH 7; Tembiricha: 25 °C (1) ACD
Koc 50700 pH 8; Tembiricha: 25 °C (1) ACD
Koc 8320 pH 9; Tembiricha: 25 °C (1) ACD
Koc 2430 pH 10; Tembiricha: 25 °C (1) ACD
logD 6.44 pH 1; Tembiricha: 25 °C (1) ACD
logD 6.97 pH 2; Tembiricha: 25 °C (1) ACD
logD 7.09 pH 3; Tembiricha: 25 °C (1) ACD
logD 7.11 pH 4; Tembiricha: 25 °C (1) ACD
logD 7.11 pH 5; Tembiricha: 25 °C (1) ACD
logD 7.10 pH 6; Tembiricha: 25 °C (1) ACD
logD 7.01 pH 7; Tembiricha: 25 °C (1) ACD
logD 6.57 pH 8; Tembiricha: 25 °C (1) ACD
logD 5.78 pH 9; Tembiricha: 25 °C (1) ACD
logD 5.25 pH 10; Tembiricha: 25 °C (1) ACD
logP 7.109±0.766 Tembiricha: 25 °C (1) ACD
Mass Intrinsic Solubility 5.6 x 10-6 g/L Tembiricha: 25 °C (1) ACD
Mass Solubility 2.6 x 10-5 g/L pH 1; Tembiricha: 25 °C (1) ACD
Mass Solubility 7.3 x 10-6 g/L pH 2; Tembiricha: 25 °C (1) ACD
Mass Solubility 5.8 x 10-6 g/L pH 3; Tembiricha: 25 °C (1) ACD
Mass Solubility 5.6 x 10-6 g/L pH 4; Tembiricha: 25 °C (1) ACD
Mass Solubility 5.6 x 10-6 g/L pH 5; Tembiricha: 25 °C (1) ACD
Mass Solubility 5.7 x 10-6 g/L pH 6; Tembiricha: 25 °C (1) ACD
Mass Solubility 7.0 x 10-6 g/L pH 7; Tembiricha: 25 °C (1) ACD

 

Property Value Condition Source
Mass Solubility 1.9 x 10-5 g/L pH 8; Tembiricha: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 9; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.0 x 10-4 g/L pH 10; Tembiricha: 25 °C (1) ACD
Mass Solubility 7.0 x 10-6 g/L Unbuffered Mvura pH 7.00; Tembiricha: 25 °C (1) ACD
Molar Intrinsic Solubility 7.6 x 10-9 mol/L Tembiricha: 25 °C (1) ACD
Molar Solubility 3.6 x 10-8 mol/L pH 1; Tembiricha: 25 °C (1) ACD
Molar Solubility 1.0 x 10-8 mol/L pH 2; Tembiricha: 25 °C (1) ACD
Molar Solubility 7.9 x 10-9 mol/L pH 3; Tembiricha: 25 °C (1) ACD
Molar Solubility 7.7 x 10-9 mol/L pH 4; Tembiricha: 25 °C (1) ACD
Molar Solubility 7.7 x 10-9 mol/L pH 5; Tembiricha: 25 °C (1) ACD
Molar Solubility 7.8 x 10-9 mol/L pH 6; Tembiricha: 25 °C (1) ACD
Molar Solubility 9.6 x 10-9 mol/L pH 7; Tembiricha: 25 °C (1) ACD
Molar Solubility 2.6 x 10-8 mol/L pH 8; Tembiricha: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7 mol/L pH 9; Tembiricha: 25 °C (1) ACD
Molar Solubility 5.5 x 10-7 mol/L pH 10; Tembiricha: 25 °C (1) ACD
Molar Solubility 9.5 x 10-9 mol/L Unbuffered Mvura pH 7.00; Tembiricha: 25 °C (1) ACD
Molecular Weight 731.79    
pKa 7.87±0.43 Yakanyanya Acid Temp: 25 °C (1) ACD
pKa 1.39±0.10 Yakanyanya Kunyanya Kudziya: 25 °C (1) ACD

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

Density

Property Value Condition Source
Density 1.31±0.1 g/cm3 Tembiricha: 20 °C; Dhinda: 760 Torr (1) ACD
Molar Volume 556.9±7.0 cm3/mol Tembiricha: 20 °C; Dhinda: 760 Torr (1) ACD

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

Lipinski

Property Value Condition Source
Zvakasununguka Zvisungo Zvinotenderera 15 (1) ACD
H Vagamuchiri 13 (1) ACD
H Vanopa 2 (1) ACD
H Donor/Acceptor Sum 15 (1) ACD
 

 

Property Value Condition Source
logP 7.109±0.766 Tembiricha: 25 °C (1) ACD
Molecular Weight 731.79    

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

Chimiro Chinoenderana

Property Value

Condition

Source
Nzvimbo yePolar Surface 148 A2 (1) ACD

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

Predicted Spectra

Spectra iripo
1H NMR
13C NMR


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