![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| 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 |
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)
=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/h4-21,25-26,33,35-376,20,4-21,25-26,33,35-376,20, (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
| Cov khoom muaj |
| Kub |
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Melting Point | 119-121 ° C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Spectra muaj
1 H NMR
13 C NMR
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| 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 |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| 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 |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| 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
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 15 | (1) ACD | |
| H Txais | 13 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 15 | (1) ACD | |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| 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)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 148 A2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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