C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)
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 |
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
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
Spectra iripo
1H NMR
13C NMR
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)
Spectra iripo
1H NMR
13C NMR