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

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

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Product Detail

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Molecular Luj 731.79 ib -
Melting Point (Kev sim) 119-121 ° C -
Ceev (Predicted) 1.31 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

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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 Lwm lub npe rau cov khoom no
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 PAGE: 19 thov ib ntus; 18: PN: US20040005569 PAGE: 22 thov ib ntus; 20: PN: US20040006030 PAGE: 23 thov ib ntus; 20: PN: US20040014047 PAGE: 21 thov ib ntus; 20: PN: US20040014049 PAGE: 21 thov ib ntus; 21: PIB: US20040005570 PAG

E: 20 thov ib ntus; 21: PN: US20040014048 PAGE: 21 thov ib ntus; 21: PN: US20040014050 PAGE: 20 thov ib ntus; 22: PN: US20040005565 PAGE: 17- 22 thov ib ntus; 22: PN: US20040014051 PAGE: 23 thov ib ntus; 23: PN: US20040 014699 PAGE: 20 thov ib ntus; 24: PN: US20040006029 PAGE: 23 thov ib ntus; 24: PN: WO03106645 PAGE: 73 thov ib ntus; 5'-Dimethoxytrityl-2'-O-(2-Methoxyethyl)-N6-benzoyl adenosine; 95: PN: US20040005707 PAGE: 20 thov ib ntus

Kev sim khoom

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Kub

Kub

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Melting Point 119-121 ° C (1) CAS

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

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Bioconcentration Factor 3 1700 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.08 x 105 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.43 x 105 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.48 x 105 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.48 x 105 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.45 x 105 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.19 x 105 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4 3000 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 7050 pH 9; Kub: 25 ° C (1) ACD

 

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Bioconcentration Factor 2060 pH 10; Kub: 25 ° C (1) ACD

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

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 3 7400 pH 1; Kub: 25 ° C (1) ACD
Koc 1.28 x 105 pH 2; Kub: 25 ° C (1) ACD
Koc 1.69 x 105 pH 3; Kub: 25 ° C (1) ACD
Koc 1.74 x 105 pH 4; Kub: 25 ° C (1) ACD
Koc 1.74 x 105 pH 5; Kub: 25 ° C (1) ACD
Koc 1.71 x 105 pH 6; Kub: 25 ° C (1) ACD
Koc 1.40 x 105 pH 7; Kub: 25 ° C (1) ACD
Koc 5 0700 pH 8; Kub: 25 ° C (1) ACD
Koc ib 8320 pH 9; Kub: 25 ° C (1) ACD
Koc 2430 ib pH 10; Kub: 25 ° C (1) ACD
logD 6.44 ib pH 1; Kub: 25 ° C (1) ACD
logD 6.97 ib pH 2; Kub: 25 ° C (1) ACD
logD 7.09 ib pH 3; Kub: 25 ° C (1) ACD
logD 7.11 ib pH 4; Kub: 25 ° C (1) ACD
logD 7.11 ib pH 5; Kub: 25 ° C (1) ACD
logD 7.10 Nws pH 6; Kub: 25 ° C (1) ACD
logD 7.01 Nws pH 7; Kub: 25 ° C (1) ACD
logD 6.57 ib pH 8; Kub: 25 ° C (1) ACD
logD 5.78 ib pH 9; Kub: 25 ° C (1) ACD
logD 5.25 pH 10; Kub: 25 ° C (1) ACD
logP 7.109 ± 0.766 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 5.6 x 10-6 g / L Kub: 25 ° C (1) ACD
Loj Solubility 2.6 x 10-5 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 7.3 x 10-6 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 5.8 x 10-6 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 5.6 x 10-6 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 5.6 x 10-6 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 5.7 x 10-6 g/L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 7.0 x 10-6 g/L pH 7; Kub: 25 ° C (1) ACD

 

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Loj Solubility 1.9 x 10-5 g/L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-4 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 4.0 x 10-4 g/L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 7.0 x 10-6 g/L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 7.6 x 10-9 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 3.6 x 10-8 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.0 x 10-8 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 7.9 x 10-9 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 7.7 x 10-9 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 7.7 x 10-9 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 7.8 x 10-9 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 9.6 x 10-9 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 2.6 x 10-8 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 5.5 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 9.5 x 10-9 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 731.79 ib    
pKa 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 1.39 ± 0.10 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

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

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.31 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 556.9 ± 7.0 cm3/mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

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

Lipinski

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Dawb Rotatable Bonds 15 (1) ACD
H Txais 13 (1) ACD
H Pub 2 (1) ACD
H Pub/Acceptor Sum 15 (1) ACD
 

 

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logP 7.109 ± 0.766 Kub: 25 ° C (1) ACD
Molecular Luj 731.79 ib    

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

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Polar Surface Area 148 A2 (1) ACD

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

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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